2-[(3-fluorophenyl)methyl]pyrrolidine hydrochloride

• ChemBase ID: 259751
• Molecular Formular: C11H15ClFN
• Molecular Mass: 215.6949032
• Monoisotopic Mass: 215.08770539
• SMILES: N1C(Cc2cc(F)ccc2)CCC1.Cl
• Canonical SMILES: Fc1cccc(c1)CC1CCCN1.Cl
• InChI: InChI=1S/C11H14FN.ClH/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11;/h1,3-4,7,11,13H,2,5-6,8H2;1H
• InChIKey: KHIUANJRRCMJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197023
• PubChem SID: 164315661
• PubChem CID: 42943452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8111186
• LogD (pH = 7.4): -0.65619445
• Log P: 2.4285223
• Molar Refractivity: 51.4886 cm^3
• Polarizability: 19.902916 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%