7-(trifluoromethyl)bicyclo[4.1.0]heptan-2-one

• ChemBase ID: 282066
• Molecular Formular: C8H9F3O
• Molecular Mass: 178.1516696
• Monoisotopic Mass: 178.06054957
• SMILES: C1(C2C1CCCC2=O)C(F)(F)F
• Canonical SMILES: O=C1CCCC2C1C2C(F)(F)F
• InChI: InChI=1S/C8H9F3O/c9-8(10,11)7-4-2-1-3-5(12)6(4)7/h4,6-7H,1-3H2
• InChIKey: YHDOWHXDSBWDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)bicyclo[4.1.0]heptan-2-one
• IUPAC Traditional name: 7-(trifluoromethyl)bicyclo[4.1.0]heptan-2-one
• Synonyms: 7-(trifluoromethyl)bicyclo[4.1.0]heptan-2-one

Database IDs

• MDL Number: MFCD16990721
• PubChem SID: 180667597
• PubChem CID: 50989375

CALCULATED PROPERTIES

• Acid pKa: 13.685939
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9742185
• LogD (pH = 7.4): 1.9742182
• Log P: 1.9742185
• Molar Refractivity: 36.3738 cm^3
• Polarizability: 13.589216 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%