2-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}propanamide

• ChemBase ID: 251701
• Molecular Formular: C10H10ClF2NOS
• Molecular Mass: 265.7073064
• Monoisotopic Mass: 265.01396907
• SMILES: C(=O)(Nc1ccc(SC(F)F)cc1)C(Cl)C
• Canonical SMILES: FC(Sc1ccc(cc1)NC(=O)C(Cl)C)F
• InChI: InChI=1S/C10H10ClF2NOS/c1-6(11)9(15)14-7-2-4-8(5-3-7)16-10(12)13/h2-6,10H,1H3,(H,14,15)
• InChIKey: RUOUYDZMQZBPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}propanamide
• IUPAC Traditional name: 2-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}propanamide
• Synonyms: 2-chloro-N-{4-[(difluoromethyl)thio]phenyl}propanamide

Database IDs

• MDL Number: MFCD09040360
• PubChem SID: 164307611
• PubChem CID: 16226967

CALCULATED PROPERTIES

• Acid pKa: 13.159559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.004835
• LogD (pH = 7.4): 4.0048347
• Log P: 4.004835
• Molar Refractivity: 63.1048 cm^3
• Polarizability: 23.34453 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.308

Product Information

• Purity: 95%