3-(2,2,2-trifluoroethyl)pyridine

• ChemBase ID: 29818
• Molecular Formular: C7H6F3N
• Molecular Mass: 161.1244496
• Monoisotopic Mass: 161.04523386
• SMILES: c1c(cccn1)CC(F)(F)F
• Canonical SMILES: FC(Cc1cccnc1)(F)F
• InChI: InChI=1S/C7H6F3N/c8-7(9,10)4-6-2-1-3-11-5-6/h1-3,5H,4H2
• InChIKey: WOHKQAAAYRSYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethyl)pyridine
• IUPAC Traditional name: 3-(2,2,2-trifluoroethyl)pyridine
• Synonyms: 3-(2,2,2-Trifluoroethyl)pyridine

Database IDs

• CAS Number: 1099598-09-0
• MDL Number: MFCD11100551
• PubChem SID: 160993125
• PubChem CID: 37859548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7777864
• LogD (pH = 7.4): 1.9018166
• Log P: 1.903725
• Molar Refractivity: 34.3266 cm^3
• Polarizability: 12.432186 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%