N-[2-(2,4-dichlorophenoxy)phenyl]-2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 96595
• Molecular Formular: C19H10Cl2F2N2O4
• Molecular Mass: 439.1965064
• Monoisotopic Mass: 437.99856861
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccccc1Oc1c(cc(cc1)Cl)Cl)F)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C19H10Cl2F2N2O4/c20-10-5-8-15(11(21)9-10)29-16-4-2-1-3-13(16)24-19(26)17-12(22)6-7-14(18(17)23)25(27)28/h1-9H,(H,24,26)
• InChIKey: LNFLCDKMEVZBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dichlorophenoxy)phenyl]-2,6-difluoro-3-nitrobenzamide
• IUPAC Traditional name: N-[2-(2,4-dichlorophenoxy)phenyl]-2,6-difluoro-3-nitrobenzamide
• Synonyms: N-[2-(2,4-dichlorophenoxy)phenyl]-2,6-difluoro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01567171
• PubChem SID: 162083244
• PubChem CID: 2781770

CALCULATED PROPERTIES

• Acid pKa: 8.724392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.998649
• LogD (pH = 7.4): 5.9798145
• Log P: 5.998895
• Molar Refractivity: 105.1994 cm^3
• Polarizability: 38.48994 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant