5-(trifluoromethyl)thiophene-2-carbonitrile

• ChemBase ID: 801565
• Molecular Formular: C6H2F3NS
• Molecular Mass: 177.1469896
• Monoisotopic Mass: 176.98600473
• SMILES: s1c(ccc1C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C6H2F3NS/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2H
• InChIKey: AMQFMQSJBQPVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 5-(trifluoromethyl)thiophene-2-carbonitrile
• Synonyms: 5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7525113
• LogD (pH = 7.4): 2.7525113
• Log P: 2.7525113
• Molar Refractivity: 34.4273 cm^3
• Polarizability: 12.294767 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%