N-(2-aminoethyl)-3-fluoro-4-methylbenzamide

• ChemBase ID: 254427
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: C(=O)(c1cc(c(cc1)C)F)NCCN
• Canonical SMILES: NCCNC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C10H13FN2O/c1-7-2-3-8(6-9(7)11)10(14)13-5-4-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)
• InChIKey: PLPAERDCLFRFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-fluoro-4-methylbenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-3-fluoro-4-methylbenzamide
• Synonyms: N-(2-aminoethyl)-3-fluoro-4-methylbenzamide

Database IDs

• MDL Number: MFCD09742599
• PubChem SID: 164310337
• PubChem CID: 16795775

CALCULATED PROPERTIES

• Acid pKa: 14.616082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0350373
• LogD (pH = 7.4): -0.8410836
• Log P: 0.9067017
• Molar Refractivity: 53.2405 cm^3
• Polarizability: 19.816227 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.218

Product Information

• Purity: 95%