3-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]pyridine

• ChemBase ID: 95562
• Molecular Formular: C12H6ClF3N2O3
• Molecular Mass: 318.6358496
• Monoisotopic Mass: 318.0019044
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)Oc1cccnc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1Oc1cccnc1)Cl)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3N2O3/c13-9-5-11(21-7-2-1-3-17-6-7)10(18(19)20)4-8(9)12(14,15)16/h1-6H
• InChIKey: ODRJICASRBFRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]pyridine
• IUPAC Traditional name: 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]pyridine
• Synonyms: 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]pyridine

Database IDs

• MDL Number: MFCD00119567
• PubChem SID: 162082211
• PubChem CID: 2779990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.631862
• LogD (pH = 7.4): 3.6771214
• Log P: 3.677738
• Molar Refractivity: 68.2451 cm^3
• Polarizability: 24.951794 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true