3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 416847
• Molecular Formular: C14H18F3N
• Molecular Mass: 257.2946296
• Monoisotopic Mass: 257.13913424
• SMILES: C(c1cc(CCC2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CCC1CCCNC1)(F)F
• InChI: InChI=1S/C14H18F3N/c15-14(16,17)13-5-1-3-11(9-13)6-7-12-4-2-8-18-10-12/h1,3,5,9,12,18H,2,4,6-8,10H2
• InChIKey: HMUYPMAEDRTJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 66.5777 cm^3
• Polarizability: 24.9157 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.688875
• LogD (pH = 7.4): 1.0632027
• Log P: 3.9232502

供应商提供(Chembridge)

• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• H Acceptors: 1
• H Donor: 1
• Log P: 3.97
• LOG S: -3.46