4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)aniline dihydrochloride

• ChemBase ID: 66280
• Molecular Formular: C13H19Cl2F3N2
• Molecular Mass: 331.2045696
• Monoisotopic Mass: 330.08773864
• SMILES: N1(CCC(CC1)C)c1c(cc(cc1)N)C(F)(F)F.Cl.Cl
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1C(F)(F)F)N.Cl.Cl
• InChI: InChI=1S/C13H17F3N2.2ClH/c1-9-4-6-18(7-5-9)12-3-2-10(17)8-11(12)13(14,15)16;;/h2-3,8-9H,4-7,17H2,1H3;2*1H
• InChIKey: FEHIEDHHFYKBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)aniline dihydrochloride
• IUPAC Traditional name: 4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)aniline dihydrochloride
• Synonyms: 4-Methyl-1-(4-amino-2-trifluoromethylphenyl)piperidine dihydrochloride; 4-Methyl-1-(4-amino-2-trifluoromethylphenyl)-piperidine dihydrochloride

Database IDs

• CAS Number: 1189494-84-5
• MDL Number: MFCD05865076
• PubChem SID: 162032019
• PubChem CID: 45036887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1550245
• LogD (pH = 7.4): 3.26598
• Log P: 3.2675974
• Molar Refractivity: 67.8513 cm^3
• Polarizability: 23.972614 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%