2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one

• ChemBase ID: 247440
• Molecular Formular: C12H11F3O
• Molecular Mass: 228.2103496
• Monoisotopic Mass: 228.07619963
• SMILES: C(c1ccc(C2C(=O)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C1CCCC1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H11F3O/c13-12(14,15)9-6-4-8(5-7-9)10-2-1-3-11(10)16/h4-7,10H,1-3H2
• InChIKey: YMZZBSKQIAYNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
• Synonyms: 2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one

Database IDs

• MDL Number: MFCD16659594
• PubChem SID: 164303350
• PubChem CID: 62802436

CALCULATED PROPERTIES

• Acid pKa: 16.298456
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5982642
• LogD (pH = 7.4): 3.5982642
• Log P: 3.5982642
• Molar Refractivity: 54.2896 cm^3
• Polarizability: 19.975899 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.817

Product Information

• Purity: 95%