4-chloro-3-nitro-7-(trifluoromethyl)quinoline

• ChemBase ID: 248374
• Molecular Formular: C10H4ClF3N2O2
• Molecular Mass: 276.5991696
• Monoisotopic Mass: 275.99133972
• SMILES: c1([N+](=O)[O-])c(c2c(nc1)cc(C(F)(F)F)cc2)Cl
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1Cl)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H4ClF3N2O2/c11-9-6-2-1-5(10(12,13)14)3-7(6)15-4-8(9)16(17)18/h1-4H
• InChIKey: FBXDITKJZYEHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-7-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-3-nitro-7-(trifluoromethyl)quinoline
• Synonyms: 4-chloro-3-nitro-7-(trifluoromethyl)quinoline

Database IDs

• PubChem SID: 164304284
• PubChem CID: 71758462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5527775
• LogD (pH = 7.4): 3.5527778
• Log P: 3.5527778
• Molar Refractivity: 58.0825 cm^3
• Polarizability: 22.014252 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.447

Product Information

• Purity: null%