2-[3-(trifluoromethyl)benzoyl]cyclohexan-1-one

• ChemBase ID: 229027
• Molecular Formular: C14H13F3O2
• Molecular Mass: 270.2470296
• Monoisotopic Mass: 270.08676432
• SMILES: C(c1cc(C(=O)C2C(=O)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C1CCCCC1C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3O2/c15-14(16,17)10-5-3-4-9(8-10)13(19)11-6-1-2-7-12(11)18/h3-5,8,11H,1-2,6-7H2
• InChIKey: BWYSLFSOJBJMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)benzoyl]cyclohexan-1-one
• IUPAC Traditional name: 2-[3-(trifluoromethyl)benzoyl]cyclohexan-1-one
• Synonyms: 2-(3-Trifluoromethyl-benzoyl)-cyclohexanone

Database IDs

• MDL Number: MFCD03479173
• PubChem SID: 164284937
• PubChem CID: 4637128

CALCULATED PROPERTIES

• Acid pKa: 8.527648
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8545566
• LogD (pH = 7.4): 3.8239982
• Log P: 3.8549607
• Molar Refractivity: 64.3299 cm^3
• Polarizability: 23.749128 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.076

Product Information

• Purity: 95%