methyl 3-[4-(trifluoromethyl)pyridin-2-yl]benzoate

• ChemBase ID: 54356
• Molecular Formular: C14H10F3NO2
• Molecular Mass: 281.2299096
• Monoisotopic Mass: 281.06636323
• SMILES: c1cnc(cc1C(F)(F)F)c1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO2/c1-20-13(19)10-4-2-3-9(7-10)12-8-11(5-6-18-12)14(15,16)17/h2-8H,1H3
• InChIKey: BUUGHRUFWFEDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(trifluoromethyl)pyridin-2-yl]benzoate
• IUPAC Traditional name: methyl 3-[4-(trifluoromethyl)pyridin-2-yl]benzoate
• Synonyms: 3-(4-Trifluoromethyl-pyridin-2-yl)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD18384863
• PubChem SID: 162059119
• PubChem CID: 56832342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6537852
• LogD (pH = 7.4): 3.6697667
• Log P: 3.6699746
• Molar Refractivity: 66.6643 cm^3
• Polarizability: 25.817099 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%