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

• ChemBase ID: 6842
• Molecular Formular: C11H7FN2S
• Molecular Mass: 218.2500832
• Monoisotopic Mass: 218.03139745
• SMILES: c1c(c(sc1c1ccc(cc1)F)C#N)N
• Canonical SMILES: N#Cc1sc(cc1N)c1ccc(cc1)F
• InChI: InChI=1S/C11H7FN2S/c12-8-3-1-7(2-4-8)10-5-9(14)11(6-13)15-10/h1-5H,14H2
• InChIKey: TYZQYMLLLAZYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(4-fluorophenyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-(4-fluorophenyl)thiophene-2-carbonitrile
• Synonyms: 3-Amino-2-cyano-5-(4-fluorophenyl)-thiophene; 3-amino-5-(4-fluorophenyl)thiophene-2-carbonitrile; 3-Amino-2-cyano-5-(4-fluorophenyl)thiophene 97%

Database IDs

• CAS Number: 175137-39-0; 210356-63-1
• MDL Number: MFCD00210132
• PubChem SID: 160970149
• PubChem CID: 2735894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.699931
• LogD (pH = 7.4): 2.699931
• Log P: 2.699931
• Molar Refractivity: 58.5066 cm^3
• Polarizability: 22.546045 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-200°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%