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

• ChemBase ID: 285710
• Molecular Formular: C13H13F3O
• Molecular Mass: 242.2369296
• Monoisotopic Mass: 242.0918497
• SMILES: C(c1ccc(C2C(=O)CCCC2)cc1)(F)(F)F
• Canonical SMILES: O=C1CCCCC1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H13F3O/c14-13(15,16)10-7-5-9(6-8-10)11-3-1-2-4-12(11)17/h5-8,11H,1-4H2
• InChIKey: IFKWCRXYZPFPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16659587
• PubChem SID: 180671241
• PubChem CID: 11311045

CALCULATED PROPERTIES

• Acid pKa: 16.383808
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.042833
• LogD (pH = 7.4): 4.042833
• Log P: 4.042833
• Molar Refractivity: 58.8906 cm^3
• Polarizability: 21.787216 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.376

Product Information

• Purity: 95%