4,4-difluoro-1-propylpiperidine

• ChemBase ID: 66109
• Molecular Formular: C8H15F2N
• Molecular Mass: 163.2082064
• Monoisotopic Mass: 163.11725593
• SMILES: N1(CCC(CC1)(F)F)CCC
• Canonical SMILES: CCCN1CCC(CC1)(F)F
• InChI: InChI=1S/C8H15F2N/c1-2-5-11-6-3-8(9,10)4-7-11/h2-7H2,1H3
• InChIKey: ZWKQQVDONOMRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-propylpiperidine
• IUPAC Traditional name: 4,4-difluoro-1-propylpiperidine
• Synonyms: 4,4-Difluoro-1-propylpiperidine

Database IDs

• MDL Number: MFCD11226589
• PubChem SID: 162031848
• PubChem CID: 45790542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.95845056
• LogD (pH = 7.4): 0.7110302
• Log P: 2.1392238
• Molar Refractivity: 40.8633 cm^3
• Polarizability: 15.715318 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%