2-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 96079
• Molecular Formular: C11H4ClF3N2S
• Molecular Mass: 288.6760696
• Monoisotopic Mass: 287.97358148
• SMILES: n1c(cc(c(c1Cl)C#N)C(F)(F)F)c1cccs1
• Canonical SMILES: N#Cc1c(Cl)nc(cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C11H4ClF3N2S/c12-10-6(5-16)7(11(13,14)15)4-8(17-10)9-2-1-3-18-9/h1-4H
• InChIKey: HQMDUCXESPXKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile

Database IDs

• CAS Number: 286430-58-8
• MDL Number: MFCD00124978
• PubChem SID: 162082728
• PubChem CID: 2780932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.123964
• LogD (pH = 7.4): 4.123964
• Log P: 4.123964
• Molar Refractivity: 63.1166 cm^3
• Polarizability: 24.014406 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%