3-(1H-pyrrol-1-yl)-4-(trifluoromethyl)pyridine

• ChemBase ID: 96105
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: n1(c2cnccc2C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccncc1n1cccc1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-3-4-14-7-9(8)15-5-1-2-6-15/h1-7H
• InChIKey: ZEAIUKGVRIDJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-(pyrrol-1-yl)-4-(trifluoromethyl)pyridine
• Synonyms: 3-(1H-Pyrrol-1-yl)-4-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD01764525
• PubChem SID: 162082754
• PubChem CID: 2780973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0166533
• LogD (pH = 7.4): 2.130979
• Log P: 2.1327
• Molar Refractivity: 59.6272 cm^3
• Polarizability: 18.478928 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful