2-chloro-6-[(3-nitrophenyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 96166
• Molecular Formular: C13H6ClF3N4O2
• Molecular Mass: 342.6605496
• Monoisotopic Mass: 342.01313779
• SMILES: [N+](=O)(c1cc(ccc1)Nc1cc(c(c(n1)Cl)C#N)C(F)(F)F)[O-]
• Canonical SMILES: N#Cc1c(Cl)nc(cc1C(F)(F)F)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H6ClF3N4O2/c14-12-9(6-18)10(13(15,16)17)5-11(20-12)19-7-2-1-3-8(4-7)21(22)23/h1-5H,(H,19,20)
• InChIKey: LKMALRPALWFGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-[(3-nitrophenyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-[(3-nitrophenyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD00831635
• PubChem SID: 162082815
• PubChem CID: 2781062

CALCULATED PROPERTIES

• Acid pKa: 14.81229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2881074
• LogD (pH = 7.4): 4.2881074
• Log P: 4.2881074
• Molar Refractivity: 77.5869 cm^3
• Polarizability: 27.231459 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true