1-(2-chloroethyl)-4,4-difluoropiperidine

• ChemBase ID: 813846
• Molecular Formular: C7H12ClF2N
• Molecular Mass: 183.6266864
• Monoisotopic Mass: 183.06263351
• SMILES: C1(CCN(CC1)CCCl)(F)F
• Canonical SMILES: ClCCN1CCC(CC1)(F)F
• InChI: InChI=1S/C7H12ClF2N/c8-3-6-11-4-1-7(9,10)2-5-11/h1-6H2
• InChIKey: NQHIITAHDSZXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4,4-difluoropiperidine
• IUPAC Traditional name: 1-(2-chloroethyl)-4,4-difluoropiperidine
• Synonyms: 1-(2-chloroethyl)-4,4-difluoropiperidine

Database IDs

• CAS Number: 783292-61-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.16853422
• LogD (pH = 7.4): 1.6894957
• Log P: 1.9243833
• Molar Refractivity: 40.934 cm^3
• Polarizability: 15.8255625 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%