1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine hydrochloride

• ChemBase ID: 124790
• Molecular Formular: C13H18ClF3N2O
• Molecular Mass: 310.7430296
• Monoisotopic Mass: 310.10597555
• SMILES: C(Oc1cc(CN2CCC(CC2)N)ccc1)(F)(F)F.Cl
• Canonical SMILES: NC1CCN(CC1)Cc1cccc(c1)OC(F)(F)F.Cl
• InChI: InChI=1S/C13H17F3N2O.ClH/c14-13(15,16)19-12-3-1-2-10(8-12)9-18-6-4-11(17)5-7-18;/h1-3,8,11H,4-7,9,17H2;1H
• InChIKey: NULCGUXRAZYPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine hydrochloride
• Synonyms: 1-(3-(trifluoromethoxy)benzyl)piperidin-4-amine hydrochloride

Database IDs

• PubChem SID: 162219143
• PubChem CID: 52997042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4112837
• LogD (pH = 7.4): -0.47834083
• Log P: 2.556932
• Molar Refractivity: 63.0528 cm^3
• Polarizability: 25.44281 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl