{2-[4-(trifluoromethoxy)phenyl]phenyl}methanamine

• ChemBase ID: 421093
• Molecular Formular: C14H12F3NO
• Molecular Mass: 267.2463896
• Monoisotopic Mass: 267.08709867
• SMILES: C(Oc1ccc(c2c(CN)cccc2)cc1)(F)(F)F
• Canonical SMILES: NCc1ccccc1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H12F3NO/c15-14(16,17)19-12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-18/h1-8H,9,18H2
• InChIKey: GQWVPUHZBFEBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethoxy)phenyl]phenyl}methanamine
• IUPAC Traditional name: {2-[4-(trifluoromethoxy)phenyl]phenyl}methanamine
• Synonyms: 1-[4'-(trifluoromethoxy)biphenyl-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 26.254562 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1744404
• LogD (pH = 7.4): 1.9697641
• Log P: 4.177351
• Molar Refractivity: 62.7379 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.7
• LOG S: -3.3