3-(difluoromethyl)pyrrolidine hydrochloride

• ChemBase ID: 235961
• Molecular Formular: C5H10ClF2N
• Molecular Mass: 157.5894064
• Monoisotopic Mass: 157.04698345
• SMILES: C1(C(F)F)CNCC1.Cl
• Canonical SMILES: FC(C1CNCC1)F.Cl
• InChI: InChI=1S/C5H9F2N.ClH/c6-5(7)4-1-2-8-3-4;/h4-5,8H,1-3H2;1H
• InChIKey: KLYIIIVFEGRMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(difluoromethyl)pyrrolidine hydrochloride
• Synonyms: 3-(difluoromethyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD22196486
• PubChem SID: 164291871
• PubChem CID: 71755614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.7915533
• LogD (pH = 7.4): -2.4711409
• Log P: 0.4443794
• Molar Refractivity: 26.5972 cm^3
• Polarizability: 10.284291 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.041

Product Information

• Purity: 95%