4-(1,1-difluoropropyl)pyridine

• ChemBase ID: 66124
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: c1cc(ccn1)C(CC)(F)F
• Canonical SMILES: CCC(c1ccncc1)(F)F
• InChI: InChI=1S/C8H9F2N/c1-2-8(9,10)7-3-5-11-6-4-7/h3-6H,2H2,1H3
• InChIKey: ZOPDIUBJCVLBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-difluoropropyl)pyridine
• IUPAC Traditional name: 4-(1,1-difluoropropyl)pyridine
• Synonyms: 4-(1,1-Difluoropropyl)-pyridine

Database IDs

• MDL Number: MFCD11226698
• PubChem SID: 162031863
• PubChem CID: 45790622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9429584
• LogD (pH = 7.4): 2.0283606
• Log P: 2.0295973
• Molar Refractivity: 38.4757 cm^3
• Polarizability: 14.407006 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: 97%