3-[3-(trifluoromethyl)benzoyl]pyridine

• ChemBase ID: 243422
• Molecular Formular: C13H8F3NO
• Molecular Mass: 251.2039296
• Monoisotopic Mass: 251.05579854
• SMILES: C(c1cc(C(=O)c2cnccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C13H8F3NO/c14-13(15,16)11-5-1-3-9(7-11)12(18)10-4-2-6-17-8-10/h1-8H
• InChIKey: FJGQCZNRGLLONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)benzoyl]pyridine
• IUPAC Traditional name: 3-[3-(trifluoromethyl)benzoyl]pyridine
• Synonyms: 3-[3-(trifluoromethyl)benzoyl]pyridine

Database IDs

• MDL Number: MFCD12877732
• PubChem SID: 164299332
• PubChem CID: 14820342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.086206
• LogD (pH = 7.4): 3.0926914
• Log P: 3.0927749
• Molar Refractivity: 60.4503 cm^3
• Polarizability: 22.149193 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.008

Product Information

• Purity: 95%