1-chloro-5-(2,4-dichlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene

• ChemBase ID: 95560
• Molecular Formular: C13H5Cl3F3NO3
• Molecular Mass: 386.5379096
• Monoisotopic Mass: 384.92871073
• SMILES: [N+](=O)(c1cc(c(cc1Oc1ccc(cc1Cl)Cl)Cl)C(F)(F)F)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H5Cl3F3NO3/c14-6-1-2-11(9(16)3-6)23-12-5-8(15)7(13(17,18)19)4-10(12)20(21)22/h1-5H
• InChIKey: DDZGMDCHVNUYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-(2,4-dichlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-5-(2,4-dichlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene
• Synonyms: 1-chloro-5-(2,4-dichlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD00103386
• PubChem SID: 162082209
• PubChem CID: 2779988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1035
• LogD (pH = 7.4): 6.1035
• Log P: 6.1035
• Molar Refractivity: 80.0116 cm^3
• Polarizability: 29.740923 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false