3-[(3-chloro-4-fluorophenyl)amino]-1-(thiophen-2-yl)propan-1-one

• ChemBase ID: 14168
• Molecular Formular: C13H11ClFNOS
• Molecular Mass: 283.7489432
• Monoisotopic Mass: 283.02339088
• SMILES: c1(cc(c(cc1)F)Cl)NCCC(=O)c1cccs1
• Canonical SMILES: O=C(c1cccs1)CCNc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H11ClFNOS/c14-10-8-9(3-4-11(10)15)16-6-5-12(17)13-2-1-7-18-13/h1-4,7-8,16H,5-6H2
• InChIKey: PYTLKBYSGCPYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chloro-4-fluorophenyl)amino]-1-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 3-[(3-chloro-4-fluorophenyl)amino]-1-(thiophen-2-yl)propan-1-one
• Synonyms: 3-[(3-Chloro-4-fluorophenyl)amino]-1-thien-2-ylpropan-1-one

Database IDs

• MDL Number: MFCD00759393
• PubChem SID: 160977475
• PubChem CID: 765492

CALCULATED PROPERTIES

• Acid pKa: 14.542918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5366108
• LogD (pH = 7.4): 3.5743835
• Log P: 3.574887
• Molar Refractivity: 72.764 cm^3
• Polarizability: 26.936794 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false