N-(2-fluorophenyl)-2-[(prop-2-yn-1-yl)amino]acetamide hydrochloride

• ChemBase ID: 243309
• Molecular Formular: C11H12ClFN2O
• Molecular Mass: 242.6771832
• Monoisotopic Mass: 242.06221891
• SMILES: N(c1c(F)cccc1)C(=O)CNCC#C.Cl
• Canonical SMILES: C#CCNCC(=O)Nc1ccccc1F.Cl
• InChI: InChI=1S/C11H11FN2O.ClH/c1-2-7-13-8-11(15)14-10-6-4-3-5-9(10)12;/h1,3-6,13H,7-8H2,(H,14,15);1H
• InChIKey: SMUNFDGGSPOJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-[(prop-2-yn-1-yl)amino]acetamide hydrochloride
• IUPAC Traditional name: N-(2-fluorophenyl)-2-(prop-2-yn-1-ylamino)acetamide hydrochloride
• Synonyms: N-(2-fluorophenyl)-2-[(prop-2-yn-1-yl)amino]acetamide hydrochloride

Database IDs

• MDL Number: MFCD22578645
• PubChem SID: 164299219
• PubChem CID: 71757222

CALCULATED PROPERTIES

• Acid pKa: 11.556543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.67812824
• LogD (pH = 7.4): 0.84691846
• Log P: 1.0901917
• Molar Refractivity: 56.8519 cm^3
• Polarizability: 20.83506 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%