3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile

• ChemBase ID: 99194
• Molecular Formular: C15H8F3N3S
• Molecular Mass: 319.3043296
• Monoisotopic Mass: 319.03910293
• SMILES: s1c2c(c(cc(n2)c2ccccc2)C(F)(F)F)c(c1C#N)N
• Canonical SMILES: N#Cc1sc2c(c1N)c(cc(n2)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C15H8F3N3S/c16-15(17,18)9-6-10(8-4-2-1-3-5-8)21-14-12(9)13(20)11(7-19)22-14/h1-6H,20H2
• InChIKey: NIZDSIGQLYCWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
• Synonyms: 3-Amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile 97%

Database IDs

• CAS Number: 104960-55-6
• MDL Number: MFCD00855452
• PubChem SID: 162085484
• PubChem CID: 712450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.069594
• LogD (pH = 7.4): 4.069594
• Log P: 4.069594
• Molar Refractivity: 78.1378 cm^3
• Polarizability: 29.846668 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-238°C

Safety Information

• Storage Warning: Irritant