2-[2-(trifluoromethyl)phenyl]cycloheptan-1-one

• ChemBase ID: 246106
• Molecular Formular: C14H15F3O
• Molecular Mass: 256.2635096
• Monoisotopic Mass: 256.10749976
• SMILES: C(c1c(C2C(=O)CCCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C1CCCCCC1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H15F3O/c15-14(16,17)12-8-5-4-6-10(12)11-7-2-1-3-9-13(11)18/h4-6,8,11H,1-3,7,9H2
• InChIKey: YUIHJPYYFBBRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11870691
• PubChem SID: 164302016
• PubChem CID: 55120597

CALCULATED PROPERTIES

• Log P: 4.4874015
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 23.602806 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.472496
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4874015
• LogD (pH = 7.4): 4.4874015

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.935

Product Information

• Purity: 95%