2,3,4-trichloro-1-fluoro-5-nitrobenzene

• ChemBase ID: 94217
• Molecular Formular: C6HCl3FNO2
• Molecular Mass: 244.4350432
• Monoisotopic Mass: 242.90568954
• SMILES: [N+](=O)(c1c(c(c(c(c1)F)Cl)Cl)Cl)[O-]
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6HCl3FNO2/c7-4-2(10)1-3(11(12)13)5(8)6(4)9/h1H
• InChIKey: AMVKEEYBJIRRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trichloro-1-fluoro-5-nitrobenzene
• IUPAC Traditional name: 2,3,4-trichloro-1-fluoro-5-nitrobenzene
• Synonyms: 5-Fluoro-2,3,4-trichloronitrobenzene

Database IDs

• MDL Number: MFCD06658257
• PubChem SID: 162080872
• PubChem CID: 13769394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.868066
• LogD (pH = 7.4): 3.868066
• Log P: 3.868066
• Molar Refractivity: 48.0135 cm^3
• Polarizability: 18.089102 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true