2-amino-N-{4-[(difluoromethyl)sulfanyl]phenyl}benzamide

• ChemBase ID: 279915
• Molecular Formular: C14H12F2N2OS
• Molecular Mass: 294.3196864
• Monoisotopic Mass: 294.06384045
• SMILES: C(=O)(c1c(N)cccc1)Nc1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)NC(=O)c1ccccc1N)F
• InChI: InChI=1S/C14H12F2N2OS/c15-14(16)20-10-7-5-9(6-8-10)18-13(19)11-3-1-2-4-12(11)17/h1-8,14H,17H2,(H,18,19)
• InChIKey: MTRNYTAAHMIBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445064
• PubChem SID: 164335825
• PubChem CID: 16228486

CALCULATED PROPERTIES

• Acid pKa: 11.889781
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.573736
• LogD (pH = 7.4): 4.5739594
• Log P: 4.5739756
• Molar Refractivity: 79.2286 cm^3
• Polarizability: 28.409336 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.348

Product Information

• Purity: 95%