1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,2-trifluoroacetate

• ChemBase ID: 17955
• Molecular Formular: C5HF9O2
• Molecular Mass: 264.0458688
• Monoisotopic Mass: 263.98328325
• SMILES: C(=O)(C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5HF9O2/c6-3(7,8)1(4(9,10)11)16-2(15)5(12,13)14/h1H
• InChIKey: QFOKVELJLZLFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,2-trifluoroacetate
• Synonyms: Hexafluoroisopropyl trifluoroacetate

Database IDs

• CAS Number: 42031-15-2
• MDL Number: MFCD08146653
• PubChem SID: 160981262
• PubChem CID: 566473

CALCULATED PROPERTIES

• Acid pKa: 16.017359
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0248365
• LogD (pH = 7.4): 3.0248365
• Log P: 3.0248365
• Molar Refractivity: 28.9934 cm^3
• Polarizability: 11.139043 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false