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Trifluoroacetic anhydride

Athanor · official

C4F6O3 · 210.03 g/mol

IUPAC name: (2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

Also called TFAA

Reagents
Open in Athanor
The structure of Trifluoroacetic anhydride
Drawn from its SMILES with RDKit
CorrosiveHarmful or irritantHealth hazardDangerCauses severe skin burns and eye damage · Causes serious eye damage · Harmful if inhaled · Suspected of damaging the unborn child · Harmful to aquatic life with long lasting effects

Names and identifiers

IUPAC name
(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
Synonyms
TFAA, Trifluoroacetic acid anhydride, Bis(trifluoroacetic) anhydride
+ 35 more

Perfluoroacetic anhydride, Trifluoroacetyl anhydride, Hexafluoroacetic anhydride, Anhydrid kyseliny trifluoroctove, 5ENA87IZHT, NSC-96965, DTXSID90861920, RefChem:899576, DTXCID90810771, 206-982-9, 2,2,2-trifluoroacetic anhydride, Acetic acid, trifluoro-, anhydride, trifluoro acetic anhydride, (2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate, 2,2,2-trifluoroacetyl 2,2,2-trifluoroacetate, Trifluoroaceticanhydride, MFCD00000416, TRIFLUOROACETYL 2,2,2-TRIFLUOROACETATE, trifluoracetic anhydride, UNII-5ENA87IZHT, EINECS 206-982-9, NSC 96965, C4F6O3, BRN 0746197, Anhydrid kyseliny trifluoroctove [Czech], trifiuoroacetic anhydnde, trifloroacetic anhydride, trifluoroactic anhydride, trifluroacetic anhydride, CF3COOCOCF3, triflouroacetic anhydride, trifluoroacteic anhydride, WLN: FXFFVOVXFFF, trifluoro-acetic anhydride, trifluoroacetic anhyd ride

Molecular formula
C4F6O3
Empirical formula
C4F6O3
Molecular weight
210.03 g/mol
Exact mass
209.97516
CAS number
407-25-0
PubChem CID
9845
Canonical SMILES
C(=O)(C(F)(F)F)OC(=O)C(F)(F)F
Isomeric SMILES
C(=O)(C(F)(F)F)OC(=O)C(F)(F)F
InChI
InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
InChIKey
QAEDZJGFFMLHHQ-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Appearance
Liquid[1]
Boiling point
39.5 °C @760 [mmHg][2]
Density
1.49 @25 °C[2]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
13
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
0
H-bond acceptors
3 computed here · PubChem 9
Rotatable bonds
0 computed here · PubChem 2
TPSA (Ų)
43.4
Formal charge
0
XLogP3
2.1 PubChem
Complexity
201 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C22.87%
  • F54.27%
  • O22.85%

Isotope pattern

100%209.9754.4%210.978211.980

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
1.18 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.89 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.65 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 210.03
  • log P ≤ 5 (Crippen): 1.18
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 114 company reports to ECHA. Source [3].

  • Corrosive
  • Harmful or irritant
  • Health hazard
  • H314Causes severe skin burns and eye damage
  • H318Causes serious eye damage (21.9% of reports)
  • H332Harmful if inhaled (93% of reports)
  • H361dSuspected of damaging the unborn child (18.4% of reports)
  • H412Harmful to aquatic life with long lasting effects (51.8% of reports)

Precautionary statements: P203, P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P363, P405, P501

Safety data sheets on the supplier’s page: LGC Standards, Hairui Chemical, AKos Consulting & Solutions.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
  3. [3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  4. [4]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  7. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  8. ·Literature on PubChem

Data last updated 2026-10-14.