N-(4-fluorophenyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 50014
• Molecular Formular: C11H14ClFN2O
• Molecular Mass: 244.6930632
• Monoisotopic Mass: 244.07786898
• SMILES: C(=O)(Nc1ccc(F)cc1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H13FN2O.ClH/c12-8-3-5-9(6-4-8)14-11(15)10-2-1-7-13-10;/h3-6,10,13H,1-2,7H2,(H,14,15);1H
• InChIKey: VOHDVQHSZAIPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-fluorophenyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(4-Fluorophenyl)-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562828
• PubChem SID: 162054777
• PubChem CID: 56832259

CALCULATED PROPERTIES

• Acid pKa: 13.576072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6897633
• LogD (pH = 7.4): -0.5776954
• Log P: 1.4798625
• Molar Refractivity: 56.558 cm^3
• Polarizability: 21.203701 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false