2-chloro-N-[(4-fluorophenyl)(thiophen-2-yl)methyl]acetamide

• ChemBase ID: 251662
• Molecular Formular: C13H11ClFNOS
• Molecular Mass: 283.7489432
• Monoisotopic Mass: 283.02339088
• SMILES: c1(C(NC(=O)CCl)c2ccc(cc2)F)sccc1
• Canonical SMILES: ClCC(=O)NC(c1cccs1)c1ccc(cc1)F
• InChI: InChI=1S/C13H11ClFNOS/c14-8-12(17)16-13(11-2-1-7-18-11)9-3-5-10(15)6-4-9/h1-7,13H,8H2,(H,16,17)
• InChIKey: ZYBZBHUOMMPHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-fluorophenyl)(thiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-fluorophenyl)(thiophen-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(4-fluorophenyl)(thien-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD07838473
• PubChem SID: 164307572
• PubChem CID: 16226943

CALCULATED PROPERTIES

• Acid pKa: 9.612678
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2949984
• LogD (pH = 7.4): 3.2926784
• Log P: 3.2950282
• Molar Refractivity: 70.1175 cm^3
• Polarizability: 26.860683 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.7

Product Information

• Purity: 95%