cyclopentyl 2,2,2-trifluoroacetate

• ChemBase ID: 98993
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: FC(C(=O)OC1CCCC1)(F)F
• Canonical SMILES: O=C(C(F)(F)F)OC1CCCC1
• InChI: InChI=1S/C7H9F3O2/c8-7(9,10)6(11)12-5-3-1-2-4-5/h5H,1-4H2
• InChIKey: QCONYJQZFUESJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: cyclopentyl 2,2,2-trifluoroacetate
• Synonyms: 1-[(Trifluoroacetyl)oxy]cyclopentane; Cyclopentyl trifluoroacetate 97+%

Database IDs

• CAS Number: 703-13-9
• PubChem SID: 162085295
• PubChem CID: 522379

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4095788
• LogD (pH = 7.4): 2.4095788
• Log P: 2.4095788
• Molar Refractivity: 34.8362 cm^3
• Polarizability: 13.296295 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable