6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 96107
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: N#Cc1cnc(cc1C(F)(F)F)C
• Canonical SMILES: N#Cc1cnc(cc1C(F)(F)F)C
• InChI: InChI=1S/C8H5F3N2/c1-5-2-7(8(9,10)11)6(3-12)4-13-5/h2,4H,1H3
• InChIKey: OXXIVQMBORORMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13600-49-2
• MDL Number: MFCD01570786
• PubChem SID: 162082756
• PubChem CID: 2780976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6207966
• LogD (pH = 7.4): 1.620887
• Log P: 1.6208882
• Molar Refractivity: 40.1879 cm^3
• Polarizability: 14.299072 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%