2-chloro-N-{2-[(4-fluorophenyl)amino]-5-nitrophenyl}acetamide

• ChemBase ID: 232824
• Molecular Formular: C14H11ClFN3O3
• Molecular Mass: 323.7068432
• Monoisotopic Mass: 323.04729713
• SMILES: [N+](=O)(c1cc(NC(=O)CCl)c(Nc2ccc(F)cc2)cc1)[O-]
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Nc1ccc(cc1)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H11ClFN3O3/c15-8-14(20)18-13-7-11(19(21)22)5-6-12(13)17-10-3-1-9(16)2-4-10/h1-7,17H,8H2,(H,18,20)
• InChIKey: ABTKOAHAPZLZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(4-fluorophenyl)amino]-5-nitrophenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(4-fluorophenyl)amino]-5-nitrophenyl}acetamide
• Synonyms: 2-chloro-N-{2-[(4-fluorophenyl)amino]-5-nitrophenyl}acetamide

Database IDs

• MDL Number: MFCD04627363
• PubChem SID: 164288734
• PubChem CID: 3760793

CALCULATED PROPERTIES

• Acid pKa: 12.467972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.270912
• LogD (pH = 7.4): 3.2709084
• Log P: 3.270912
• Molar Refractivity: 81.7015 cm^3
• Polarizability: 29.445168 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.057

Product Information

• Purity: 95%