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

• ChemBase ID: 95346
• Molecular Formular: C12H6ClF3N2O3
• Molecular Mass: 318.6358496
• Monoisotopic Mass: 318.0019044
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)Oc1cccnc1Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Oc1cccnc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3N2O3/c13-11-10(2-1-5-17-11)21-9-4-3-7(12(14,15)16)6-8(9)18(19)20/h1-6H
• InChIKey: AOHZBBZRAQFRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00107703
• PubChem SID: 162081996
• PubChem CID: 2779612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8979034
• LogD (pH = 7.4): 3.897915
• Log P: 3.8979151
• Molar Refractivity: 69.3064 cm^3
• Polarizability: 25.006422 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true