N-(1-benzylpiperidin-4-yl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 51879
• Molecular Formular: C18H19ClF3N3
• Molecular Mass: 369.8117696
• Monoisotopic Mass: 369.12195996
• SMILES: C(c1cc(c(nc1)NC1CCN(Cc2ccccc2)CC1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NC1CCN(CC1)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C18H19ClF3N3/c19-16-10-14(18(20,21)22)11-23-17(16)24-15-6-8-25(9-7-15)12-13-4-2-1-3-5-13/h1-5,10-11,15H,6-9,12H2,(H,23,24)
• InChIKey: BFLMHDWRTKQPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-(1-Benzylpiperidin-4-yl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine; N-(1-Benzylpiperidin-4-yl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine; 2-[(1-Benzylpiperidin-4-yl)amino]-3-chloro-5-(trifluoromethyl)pyridine 95+%

Database IDs

• MDL Number: MFCD16890147
• PubChem SID: 162056642
• PubChem CID: 49757449

CALCULATED PROPERTIES

• Acid pKa: 18.264637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1019189
• LogD (pH = 7.4): 2.837838
• Log P: 4.0559816
• Molar Refractivity: 95.2506 cm^3
• Polarizability: 34.92784 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%