3-chloro-N-methyl-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 95390
• Molecular Formular: C13H11ClF3N3
• Molecular Mass: 301.6947496
• Monoisotopic Mass: 301.05935971
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1ncc(cc1Cl)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C13H11ClF3N3/c1-20(8-9-3-2-4-18-6-9)12-11(14)5-10(7-19-12)13(15,16)17/h2-7H,8H2,1H3
• InChIKey: DUWTVBFFMWKSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methyl-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-methyl-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N2-methyl-N2-(3-pyridylmethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD00816883
• PubChem SID: 162082039
• PubChem CID: 2779691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3699486
• LogD (pH = 7.4): 3.4457014
• Log P: 3.4467685
• Molar Refractivity: 71.8774 cm^3
• Polarizability: 26.00534 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true