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

• ChemBase ID: 124789
• Molecular Formular: C13H18ClF3N2O
• Molecular Mass: 310.7430296
• Monoisotopic Mass: 310.10597555
• SMILES: C(Oc1ccc(CN2CCC(CC2)N)cc1)(F)(F)F.Cl
• Canonical SMILES: NC1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F.Cl
• InChI: InChI=1S/C13H17F3N2O.ClH/c14-13(15,16)19-12-3-1-10(2-4-12)9-18-7-5-11(17)6-8-18;/h1-4,11H,5-9,17H2;1H
• InChIKey: ZAIVBKNVPJWJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219142
• PubChem CID: 52997041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4787204
• LogD (pH = 7.4): -0.51732063
• Log P: 2.556932
• Molar Refractivity: 63.0528 cm^3
• Polarizability: 25.44278 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl