2-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate

• ChemBase ID: 95318
• Molecular Formular: C14H6ClF3N2O6
• Molecular Mass: 390.6554496
• Monoisotopic Mass: 389.98664826
• SMILES: [N+](=O)(c1cc(ccc1OC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C(F)(F)F)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H6ClF3N2O6/c15-9-3-1-7(5-10(9)19(22)23)13(21)26-12-4-2-8(14(16,17)18)6-11(12)20(24)25/h1-6H
• InChIKey: LCFHOISAQHBTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate
• Synonyms: 2-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate

Database IDs

• MDL Number: MFCD00117059
• PubChem SID: 162081968
• PubChem CID: 2779562

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.996543
• LogD (pH = 7.4): 4.996543
• Log P: 4.996543
• Molar Refractivity: 83.2888 cm^3
• Polarizability: 29.796755 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true