N-(5-amino-2-fluorophenyl)-2,4-dichlorobenzamide

• ChemBase ID: 23224
• Molecular Formular: C13H9Cl2FN2O
• Molecular Mass: 299.1277632
• Monoisotopic Mass: 298.0075965
• SMILES: c1(C(=O)Nc2cc(N)ccc2F)c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C13H9Cl2FN2O/c14-7-1-3-9(10(15)5-7)13(19)18-12-6-8(17)2-4-11(12)16/h1-6H,17H2,(H,18,19)
• InChIKey: HSNKTBVKLPSELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2,4-dichlorobenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2,4-dichlorobenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2,4-dichlorobenzamide

Database IDs

• MDL Number: MFCD09045352
• PubChem SID: 160986531
• PubChem CID: 16773018

CALCULATED PROPERTIES

• Acid pKa: 10.25694
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5848002
• LogD (pH = 7.4): 3.5863914
• Log P: 3.5869958
• Molar Refractivity: 76.1179 cm^3
• Polarizability: 27.601126 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false