{1-[4-(trifluoromethyl)phenyl]cyclopropyl}methanol

• ChemBase ID: 806839
• Molecular Formular: C11H11F3O
• Molecular Mass: 216.1996496
• Monoisotopic Mass: 216.07619963
• SMILES: C(O)C1(CC1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OCC1(CC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O/c12-11(13,14)9-3-1-8(2-4-9)10(7-15)5-6-10/h1-4,15H,5-7H2
• InChIKey: WMECKDLHEJDNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(trifluoromethyl)phenyl]cyclopropyl}methanol
• IUPAC Traditional name: {1-[4-(trifluoromethyl)phenyl]cyclopropyl}methanol
• Synonyms: [1-(4-TRIFLUOROMETHYL-PHENYL)-CYCLOPROPYL]-METHANOL

Database IDs

• CAS Number: 850406-46-1

CALCULATED PROPERTIES

• Acid pKa: 15.013059
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6516535
• LogD (pH = 7.4): 2.6516535
• Log P: 2.6516535
• Molar Refractivity: 50.6701 cm^3
• Polarizability: 18.628548 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%