2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile

• ChemBase ID: 26248
• Molecular Formular: C12H9FN2S
• Molecular Mass: 232.2766632
• Monoisotopic Mass: 232.04704752
• SMILES: c1(c(sc(c1c1ccc(cc1)F)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1c1ccc(cc1)F)C
• InChI: InChI=1S/C12H9FN2S/c1-7-11(10(6-14)12(15)16-7)8-2-4-9(13)5-3-8/h2-5H,15H2,1H3
• InChIKey: WCNNDHIDZAOFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile
• Synonyms: 2-Amino-4-(4-fluorophenyl)-5-methylthiophene-3-carbonitrile

Database IDs

• CAS Number: 884497-33-0
• MDL Number: MFCD02854894
• PubChem SID: 160989555
• PubChem CID: 3855543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.382642
• LogD (pH = 7.4): 3.382642
• Log P: 3.382642
• Molar Refractivity: 63.1546 cm^3
• Polarizability: 24.305664 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false