2-amino-N-(4-fluorophenyl)propanamide hydrochloride

• ChemBase ID: 50008
• Molecular Formular: C9H12ClFN2O
• Molecular Mass: 218.6557832
• Monoisotopic Mass: 218.06221891
• SMILES: C(=O)(Nc1ccc(F)cc1)C(N)C.Cl
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C9H11FN2O.ClH/c1-6(11)9(13)12-8-4-2-7(10)3-5-8;/h2-6H,11H2,1H3,(H,12,13);1H
• InChIKey: JQDGIUMTAAPGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-fluorophenyl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(4-fluorophenyl)propanamide hydrochloride
• Synonyms: 2-Amino-N-(4-fluorophenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562824
• PubChem SID: 162054771
• PubChem CID: 56832255

CALCULATED PROPERTIES

• Acid pKa: 13.59566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.55546
• LogD (pH = 7.4): 0.113239534
• Log P: 0.9982925
• Molar Refractivity: 48.991 cm^3
• Polarizability: 18.255325 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false