2-[(4-fluorophenyl)formamido]-N-(2-hydroxyethyl)acetamide

• ChemBase ID: 100646
• Molecular Formular: C11H13FN2O3
• Molecular Mass: 240.2309232
• Monoisotopic Mass: 240.09102051
• SMILES: Fc1ccc(cc1)C(=O)NCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H13FN2O3/c12-9-3-1-8(2-4-9)11(17)14-7-10(16)13-5-6-15/h1-4,15H,5-7H2,(H,13,16)(H,14,17)
• InChIKey: GWRSLYBGSXCIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)formamido]-N-(2-hydroxyethyl)acetamide
• IUPAC Traditional name: 2-[(4-fluorophenyl)formamido]-N-(2-hydroxyethyl)acetamide
• Synonyms: (4-Fluorobenzamido)-N-(2-hydroxyethyl)acetamide 97%

Database IDs

• MDL Number: MFCD00140964
• PubChem SID: 162087802
• PubChem CID: 2774484

CALCULATED PROPERTIES

• Acid pKa: 14.025896
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6051212
• LogD (pH = 7.4): -0.60512125
• Log P: -0.60512114
• Molar Refractivity: 59.3453 cm^3
• Polarizability: 22.157017 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152°C

Safety Information

• Storage Warning: Irritant