3-chloro-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxymethyl]pyridine

• ChemBase ID: 95806
• Molecular Formular: C14H8ClF6NO
• Molecular Mass: 355.6628392
• Monoisotopic Mass: 355.01986088
• SMILES: n1cc(cc(c1COc1cc(ccc1)C(F)(F)F)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1COc1cccc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H8ClF6NO/c15-11-5-9(14(19,20)21)6-22-12(11)7-23-10-3-1-2-8(4-10)13(16,17)18/h1-6H,7H2
• InChIKey: JJHNJVDRNSQRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxymethyl]pyridine
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxymethyl]pyridine
• Synonyms: 3-chloro-5-(trifluoromethyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}pyridine

Database IDs

• MDL Number: MFCD00099675
• PubChem SID: 162082455
• PubChem CID: 2780427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.763577
• LogD (pH = 7.4): 4.7635884
• Log P: 4.763589
• Molar Refractivity: 71.2069 cm^3
• Polarizability: 26.101433 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true