2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl 4-(chloromethyl)benzoate

• ChemBase ID: 95311
• Molecular Formular: C21H13ClF3NO5
• Molecular Mass: 451.7798296
• Monoisotopic Mass: 451.04343486
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)Oc1c(cccc1)OC(=O)c1ccc(cc1)CCl)[O-]
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Oc1ccccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C21H13ClF3NO5/c22-12-13-5-7-14(8-6-13)20(27)31-19-4-2-1-3-18(19)30-17-10-9-15(21(23,24)25)11-16(17)26(28)29/h1-11H,12H2
• InChIKey: JFMLBJAVLIIHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl 4-(chloromethyl)benzoate
• IUPAC Traditional name: 2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl 4-(chloromethyl)benzoate
• Synonyms: 2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl 4-(chloromethyl)benzoate

Database IDs

• MDL Number: MFCD00116766
• PubChem SID: 162081961
• PubChem CID: 2779551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.5400434
• LogD (pH = 7.4): 6.5400434
• Log P: 6.5400434
• Molar Refractivity: 107.267 cm^3
• Polarizability: 39.563145 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false