3-chloro-N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 48386
• Molecular Formular: C12H16ClF3N2
• Molecular Mass: 280.7170496
• Monoisotopic Mass: 280.09541086
• SMILES: C(c1cc(c(nc1)N(CCC)CCC)Cl)(F)(F)F
• Canonical SMILES: CCCN(c1ncc(cc1Cl)C(F)(F)F)CCC
• InChI: InChI=1S/C12H16ClF3N2/c1-3-5-18(6-4-2)11-10(13)7-9(8-17-11)12(14,15)16/h7-8H,3-6H2,1-2H3
• InChIKey: XWYURTJMXVZFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Chloro-N,N-dipropyl-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13561842
• PubChem SID: 162053149
• PubChem CID: 53409737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.693991
• LogD (pH = 7.4): 4.69857
• Log P: 4.6986284
• Molar Refractivity: 67.9669 cm^3
• Polarizability: 24.662842 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false