2-chloro-5-[4-(trifluoromethyl)phenoxymethyl]pyridine

• ChemBase ID: 268446
• Molecular Formular: C13H9ClF3NO
• Molecular Mass: 287.6648696
• Monoisotopic Mass: 287.03247625
• SMILES: C(c1ccc(OCc2cnc(Cl)cc2)cc1)(F)(F)F
• Canonical SMILES: Clc1ccc(cn1)COc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NO/c14-12-6-1-9(7-18-12)8-19-11-4-2-10(3-5-11)13(15,16)17/h1-7H,8H2
• InChIKey: FZAQEOHDQAVIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12558745
• PubChem SID: 164324356
• PubChem CID: 28905422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.024439
• LogD (pH = 7.4): 4.0244455
• Log P: 4.0244455
• Molar Refractivity: 66.8167 cm^3
• Polarizability: 24.624613 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 4.257

Product Information

• Purity: 95%