N-(2-aminoethyl)-4-fluorobenzamide

• ChemBase ID: 114096
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: C(=O)(c1ccc(cc1)F)NCCN
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H11FN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: OTSNCERWNGFUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-4-fluorobenzamide
• Synonyms: {N}-(2-aminoethyl)-4-fluorobenzamide; N-(2-aminoethyl)-4-fluorobenzamide

Database IDs

• CAS Number: 94320-00-0
• MDL Number: MFCD04354921
• PubChem SID: 162099284
• PubChem CID: 5203773

CALCULATED PROPERTIES

• Acid pKa: 14.749934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5484586
• LogD (pH = 7.4): -1.3545051
• Log P: 0.3932803
• Molar Refractivity: 48.1993 cm^3
• Polarizability: 18.05737 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Partition Coefficient: 0.442
• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%; 95+%