[1-(2-fluorophenyl)pyrrolidin-3-yl]methanamine hydrochloride

• ChemBase ID: 55053
• Molecular Formular: C11H16ClFN2
• Molecular Mass: 230.7095432
• Monoisotopic Mass: 230.09860442
• SMILES: N1(c2c(F)cccc2)CC(CC1)CN.Cl
• Canonical SMILES: NCC1CCN(C1)c1ccccc1F.Cl
• InChI: InChI=1S/C11H15FN2.ClH/c12-10-3-1-2-4-11(10)14-6-5-9(7-13)8-14;/h1-4,9H,5-8,13H2;1H
• InChIKey: NCQVEAIQFOJBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-fluorophenyl)pyrrolidin-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(2-fluorophenyl)pyrrolidin-3-yl]methanamine hydrochloride
• Synonyms: {[1-(2-Fluorophenyl)pyrrolidin-3-yl]methyl}amine hydrochloride

Database IDs

• CAS Number: 479089-93-5
• MDL Number: MFCD18205893
• PubChem SID: 162059816
• PubChem CID: 54759015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5190173
• LogD (pH = 7.4): -0.84250337
• Log P: 1.4927583
• Molar Refractivity: 56.203 cm^3
• Polarizability: 21.123781 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false