3-amino-5-fluoro-4-methyl-N-(1-phenylethyl)benzamide

• ChemBase ID: 267866
• Molecular Formular: C16H17FN2O
• Molecular Mass: 272.3173832
• Monoisotopic Mass: 272.13249139
• SMILES: C(=O)(c1cc(c(c(c1)F)C)N)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1cc(N)c(c(c1)F)C
• InChI: InChI=1S/C16H17FN2O/c1-10-14(17)8-13(9-15(10)18)16(20)19-11(2)12-6-4-3-5-7-12/h3-9,11H,18H2,1-2H3,(H,19,20)
• InChIKey: YXLDXVVOJUAMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluoro-4-methyl-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 3-amino-5-fluoro-4-methyl-N-(1-phenylethyl)benzamide
• Synonyms: 3-amino-5-fluoro-4-methyl-N-(1-phenylethyl)benzamide

Database IDs

• MDL Number: MFCD12752185
• PubChem SID: 164323776
• PubChem CID: 47003140

CALCULATED PROPERTIES

• Acid pKa: 14.842754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.015548
• LogD (pH = 7.4): 3.0158043
• Log P: 3.0158076
• Molar Refractivity: 79.0225 cm^3
• Polarizability: 28.993269 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.981

Product Information

• Purity: 95%