1-chloro-5-(3,5-dimethylphenoxy)-4-nitro-2-(trifluoromethyl)benzene

• ChemBase ID: 95565
• Molecular Formular: C15H11ClF3NO3
• Molecular Mass: 345.7009496
• Monoisotopic Mass: 345.03795556
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)Oc1cc(cc(c1)C)C)[O-]
• Canonical SMILES: Cc1cc(cc(c1)C)Oc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO3/c1-8-3-9(2)5-10(4-8)23-14-7-12(16)11(15(17,18)19)6-13(14)20(21)22/h3-7H,1-2H3
• InChIKey: MGYPCPQAEMAIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-(3,5-dimethylphenoxy)-4-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-5-(3,5-dimethylphenoxy)-4-nitro-2-(trifluoromethyl)benzene
• Synonyms: 1-chloro-5-(3,5-dimethylphenoxy)-4-nitro-2-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD00119583
• PubChem SID: 162082214
• PubChem CID: 2779998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.922253
• LogD (pH = 7.4): 5.922253
• Log P: 5.922253
• Molar Refractivity: 80.4844 cm^3
• Polarizability: 29.20162 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false