3-chloro-2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 61744
• Molecular Formular: C10H6ClF3N2
• Molecular Mass: 246.6162496
• Monoisotopic Mass: 246.01716054
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)n1cccc1
• Canonical SMILES: Clc1cc(cnc1n1cccc1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2/c11-8-5-7(10(12,13)14)6-15-9(8)16-3-1-2-4-16/h1-6H
• InChIKey: VTPAUOGNKCCAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(pyrrol-1-yl)-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD00105192
• PubChem SID: 162027485
• PubChem CID: 671586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.349208
• LogD (pH = 7.4): 3.349299
• Log P: 3.3493
• Molar Refractivity: 64.7455 cm^3
• Polarizability: 19.87878 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%