1-cyclopentyl-2,2,2-trifluoroethan-1-one

• ChemBase ID: 245303
• Molecular Formular: C7H9F3O
• Molecular Mass: 166.1409696
• Monoisotopic Mass: 166.06054957
• SMILES: C(C(=O)C1CCCC1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C7H9F3O/c8-7(9,10)6(11)5-3-1-2-4-5/h5H,1-4H2
• InChIKey: RLJGNALMBCVVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-cyclopentyl-2,2,2-trifluoroethanone
• Synonyms: 1-cyclopentyl-2,2,2-trifluoroethan-1-one

Database IDs

• MDL Number: MFCD07380747
• PubChem SID: 164301213
• PubChem CID: 15002815

CALCULATED PROPERTIES

• Acid pKa: 15.292143
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.907542
• LogD (pH = 7.4): 2.907542
• Log P: 2.907542
• Molar Refractivity: 33.8062 cm^3
• Polarizability: 12.488891 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.823

Product Information

• Purity: 95%