2-{[4-(trifluoromethyl)phenyl]methyl}oxirane

• ChemBase ID: 241357
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: C(c1ccc(CC2OC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CC1OC1)(F)F
• InChI: InChI=1S/C10H9F3O/c11-10(12,13)8-3-1-7(2-4-8)5-9-6-14-9/h1-4,9H,5-6H2
• InChIKey: NQWOVJJSRRUKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethyl)phenyl]methyl}oxirane
• IUPAC Traditional name: 2-{[4-(trifluoromethyl)phenyl]methyl}oxirane
• Synonyms: 2-{[4-(trifluoromethyl)phenyl]methyl}oxirane

Database IDs

• MDL Number: MFCD22421862
• PubChem SID: 164297267
• PubChem CID: 54178482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9037743
• LogD (pH = 7.4): 2.9037743
• Log P: 2.9037743
• Molar Refractivity: 46.055 cm^3
• Polarizability: 16.89294 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%