N-(2,6-difluorophenyl)-4-fluorobenzamide

• ChemBase ID: 299958
• Molecular Formular: C13H8F3NO
• Molecular Mass: 251.2039296
• Monoisotopic Mass: 251.05579854
• SMILES: c1cc(c(c(c1)F)NC(=O)c1ccc(cc1)F)F
• Canonical SMILES: O=C(c1ccc(cc1)F)Nc1c(F)cccc1F
• InChI: InChI=1S/C13H8F3NO/c14-9-6-4-8(5-7-9)13(18)17-12-10(15)2-1-3-11(12)16/h1-7H,(H,17,18)
• InChIKey: YHNJQXYUMPKRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(2,6-difluorophenyl)-4-fluorobenzamide
• Synonyms: N-(2,6-Difluorophenyl)-4-fluorobenzamide

Database IDs

• CAS Number: 639811-17-9
• MDL Number: MFCD04309794
• PubChem SID: 180685489
• PubChem CID: 25465663

CALCULATED PROPERTIES

• Acid pKa: 10.320044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.49323
• LogD (pH = 7.4): 3.4927406
• Log P: 3.4932365
• Molar Refractivity: 62.2407 cm^3
• Polarizability: 22.079027 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%