1-chloro-5-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene

• ChemBase ID: 95559
• Molecular Formular: C13H6Cl2F3NO3
• Molecular Mass: 352.0928496
• Monoisotopic Mass: 350.96768308
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)Oc1ccc(cc1)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1)Oc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H6Cl2F3NO3/c14-7-1-3-8(4-2-7)22-12-6-10(15)9(13(16,17)18)5-11(12)19(20)21/h1-6H
• InChIKey: SXVZVDMPTDTBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00119558
• PubChem SID: 162082208
• PubChem CID: 2779986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.499455
• LogD (pH = 7.4): 5.499455
• Log P: 5.499455
• Molar Refractivity: 75.2068 cm^3
• Polarizability: 27.722363 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false