2-(3-fluorophenyl)pyrrolidine hydrochloride

• ChemBase ID: 261330
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: c1(C2NCCC2)cc(F)ccc1.Cl
• Canonical SMILES: Fc1cccc(c1)C1CCCN1.Cl
• InChI: InChI=1S/C10H12FN.ClH/c11-9-4-1-3-8(7-9)10-5-2-6-12-10;/h1,3-4,7,10,12H,2,5-6H2;1H
• InChIKey: IXZAULRSYOOKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(3-fluorophenyl)pyrrolidine hydrochloride
• Synonyms: 2-(3-fluorophenyl)pyrrolidine hydrochloride

Database IDs

• CAS Number: 1193390-31-6
• MDL Number: MFCD08456901
• PubChem SID: 164317240
• PubChem CID: 45156258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0924941
• LogD (pH = 7.4): -0.6571805
• Log P: 2.139861
• Molar Refractivity: 46.7336 cm^3
• Polarizability: 18.13497 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.077

Product Information

• Purity: 95%; 98%