2-(3,4-difluorophenyl)pyrrolidine hydrochloride

• ChemBase ID: 274040
• Molecular Formular: C10H12ClF2N
• Molecular Mass: 219.6587864
• Monoisotopic Mass: 219.06263351
• SMILES: c1(cc(c(cc1)F)F)C1NCCC1.Cl
• Canonical SMILES: Fc1ccc(cc1F)C1CCCN1.Cl
• InChI: InChI=1S/C10H11F2N.ClH/c11-8-4-3-7(6-9(8)12)10-2-1-5-13-10;/h3-4,6,10,13H,1-2,5H2;1H
• InChIKey: PXMDJKBIGCGCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(3,4-difluorophenyl)pyrrolidine hydrochloride
• Synonyms: 2-(3,4-difluorophenyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD08456910
• PubChem SID: 164329950
• PubChem CID: 44890768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9448319
• LogD (pH = 7.4): -0.3893152
• Log P: 2.282563
• Molar Refractivity: 46.95 cm^3
• Polarizability: 17.834837 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%