2-chloro-6-methyl-5-nitro-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 96078
• Molecular Formular: C8H3ClF3N3O2
• Molecular Mass: 265.5765296
• Monoisotopic Mass: 264.98658869
• SMILES: [N+](=O)(c1c(c(c(nc1C)Cl)C#N)C(F)(F)F)[O-]
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C(F)(F)F)[N+](=O)[O-])C
• InChI: InChI=1S/C8H3ClF3N3O2/c1-3-6(15(16)17)5(8(10,11)12)4(2-13)7(9)14-3/h1H3
• InChIKey: FNSVJEGHKFDQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-5-nitro-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-methyl-5-nitro-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-chloro-6-methyl-5-nitro-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD00114346
• PubChem SID: 162082727
• PubChem CID: 247447

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3850942
• LogD (pH = 7.4): 2.3850942
• Log P: 2.3850942
• Molar Refractivity: 53.3787 cm^3
• Polarizability: 18.560627 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true