N-benzyl-3-chloro-N-ethyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 48395
• Molecular Formular: C15H14ClF3N2
• Molecular Mass: 314.7332696
• Monoisotopic Mass: 314.0797608
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1ncc(cc1Cl)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C15H14ClF3N2/c1-2-21(10-11-6-4-3-5-7-11)14-13(16)8-12(9-20-14)15(17,18)19/h3-9H,2,10H2,1H3
• InChIKey: UKWHNCSDFFEHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-chloro-N-ethyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-benzyl-3-chloro-N-ethyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-Benzyl-3-chloro-N-ethyl-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13561849
• PubChem SID: 162053158
• PubChem CID: 53410821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0170536
• LogD (pH = 7.4): 5.021196
• Log P: 5.021249
• Molar Refractivity: 78.7829 cm^3
• Polarizability: 28.641466 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false