1-[3-amino-5-(4-fluorophenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 99191
• Molecular Formular: C12H10FNOS
• Molecular Mass: 235.2773032
• Monoisotopic Mass: 235.04671317
• SMILES: s1c(cc(c1C(=O)C)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc(c(s1)C(=O)C)N
• InChI: InChI=1S/C12H10FNOS/c1-7(15)12-10(14)6-11(16-12)8-2-4-9(13)5-3-8/h2-6H,14H2,1H3
• InChIKey: SQEIPHPPOCNRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-amino-5-(4-fluorophenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-amino-5-(4-fluorophenyl)thiophen-2-yl]ethanone
• Synonyms: 2-Acetyl-3-amino-5-(4-fluorophenyl)thiophene 97%

Database IDs

• MDL Number: MFCD02179905
• PubChem SID: 162085481
• PubChem CID: 2737636

CALCULATED PROPERTIES

• Acid pKa: 15.530773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0514822
• LogD (pH = 7.4): 3.0514822
• Log P: 3.0514822
• Molar Refractivity: 63.1878 cm^3
• Polarizability: 24.451931 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: Irritant