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

• ChemBase ID: 48376
• Molecular Formular: C11H14ClF3N2
• Molecular Mass: 266.6904696
• Monoisotopic Mass: 266.0797608
• SMILES: C(c1cc(c(nc1)N(CCCC)C)Cl)(F)(F)F
• Canonical SMILES: CCCCN(c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C11H14ClF3N2/c1-3-4-5-17(2)10-9(12)6-8(7-16-10)11(13,14)15/h6-7H,3-5H2,1-2H3
• InChIKey: IPJWDAXTQHEZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-chloro-N-methyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-butyl-3-chloro-N-methyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-Butyl-3-chloro-N-methyl-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13561837
• PubChem SID: 162053139
• PubChem CID: 53410842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2588663
• LogD (pH = 7.4): 4.2638035
• Log P: 4.263867
• Molar Refractivity: 63.2953 cm^3
• Polarizability: 22.856695 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false