2-(propylamino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride

• ChemBase ID: 233006
• Molecular Formular: C11H14ClF3N2O
• Molecular Mass: 282.6898696
• Monoisotopic Mass: 282.07467542
• SMILES: c1(c(c(ccc1NC(=O)CNCCC)F)F)F.Cl
• Canonical SMILES: CCCNCC(=O)Nc1ccc(c(c1F)F)F.Cl
• InChI: InChI=1S/C11H13F3N2O.ClH/c1-2-5-15-6-9(17)16-8-4-3-7(12)10(13)11(8)14;/h3-4,15H,2,5-6H2,1H3,(H,16,17);1H
• InChIKey: AZNAMCAURNDKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylamino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(propylamino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride
• Synonyms: 2-(propylamino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08445332
• PubChem SID: 164288916
• PubChem CID: 42916779

CALCULATED PROPERTIES

• Acid pKa: 11.452938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.85088855
• LogD (pH = 7.4): 0.7824041
• Log P: 2.0268428
• Molar Refractivity: 58.9771 cm^3
• Polarizability: 21.4604 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.718

Product Information

• Purity: 95%
• Salt Data: HCl