2-(1,1-difluoropropyl)-1H-pyrrole

• ChemBase ID: 66118
• Molecular Formular: C7H9F2N
• Molecular Mass: 145.1498664
• Monoisotopic Mass: 145.07030573
• SMILES: c1cc([nH]c1)C(CC)(F)F
• Canonical SMILES: CCC(c1ccc[nH]1)(F)F
• InChI: InChI=1S/C7H9F2N/c1-2-7(8,9)6-4-3-5-10-6/h3-5,10H,2H2,1H3
• InChIKey: NJKGPMZPNJPBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-difluoropropyl)-1H-pyrrole
• IUPAC Traditional name: 2-(1,1-difluoropropyl)-1H-pyrrole
• Synonyms: 2-(1,1-Difluoropropyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD11226591
• PubChem SID: 162031857
• PubChem CID: 45790544

CALCULATED PROPERTIES

• Acid pKa: 15.855903
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.247155
• LogD (pH = 7.4): 2.247155
• Log P: 2.247155
• Molar Refractivity: 35.2689 cm^3
• Polarizability: 13.037515 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%