1-chloro-4-[(4-chloro-3-nitrophenyl)difluoromethyl]-2-nitrobenzene

• ChemBase ID: 96280
• Molecular Formular: C13H6Cl2F2N2O4
• Molecular Mass: 363.1005464
• Monoisotopic Mass: 361.96726848
• SMILES: [N+](=O)(c1c(ccc(c1)C(c1ccc(c(c1)[N+](=O)[O-])Cl)(F)F)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C(c1ccc(c(c1)[N+](=O)[O-])Cl)(F)F
• InChI: InChI=1S/C13H6Cl2F2N2O4/c14-9-3-1-7(5-11(9)18(20)21)13(16,17)8-2-4-10(15)12(6-8)19(22)23/h1-6H
• InChIKey: HNHPMNUNYACESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(4-chloro-3-nitrophenyl)difluoromethyl]-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-[(4-chloro-3-nitrophenyl)difluoromethyl]-2-nitrobenzene
• Synonyms: 1-chloro-4-[(4-chloro-3-nitrophenyl)(difluoro)methyl]-2-nitrobenzene

Database IDs

• MDL Number: MFCD00526211
• PubChem SID: 162082929
• PubChem CID: 2781251

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4091716
• LogD (pH = 7.4): 5.4091716
• Log P: 5.4091716
• Molar Refractivity: 80.1212 cm^3
• Polarizability: 29.148592 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false