4-fluoro-1-[2-(4-fluoro-2-nitrophenyl)ethyl]-2-nitrobenzene

• ChemBase ID: 139028
• Molecular Formular: C14H10F2N2O4
• Molecular Mass: 308.2370064
• Monoisotopic Mass: 308.06086325
• SMILES: c1cc(c(cc1F)[N+](=O)[O-])CCc1ccc(cc1[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])CCc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C14H10F2N2O4/c15-11-5-3-9(13(7-11)17(19)20)1-2-10-4-6-12(16)8-14(10)18(21)22/h3-8H,1-2H2
• InChIKey: NRDWMCMPPQKQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-[2-(4-fluoro-2-nitrophenyl)ethyl]-2-nitrobenzene
• IUPAC Traditional name: 4-fluoro-1-[2-(4-fluoro-2-nitrophenyl)ethyl]-2-nitrobenzene
• Synonyms: 4,4′-Difluoro-2,2′-dinitrobibenzyl; 4,4′-二氟-2,2′-二硝基联苄

Database IDs

• CAS Number: 50618-92-3
• MDL Number: MFCD00007201
• PubChem SID: 162233279
• PubChem CID: 96921

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6749806
• LogD (pH = 7.4): 4.6749806
• Log P: 4.6749806
• Molar Refractivity: 75.4784 cm^3
• Polarizability: 26.754929 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H10F2N2O4