4-amino-N-[2-(diethylamino)ethyl]-2-fluorobenzamide

• ChemBase ID: 240219
• Molecular Formular: C13H20FN3O
• Molecular Mass: 253.3158032
• Monoisotopic Mass: 253.1590405
• SMILES: c1(c(cc(cc1)N)F)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1F)N)CC
• InChI: InChI=1S/C13H20FN3O/c1-3-17(4-2)8-7-16-13(18)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)
• InChIKey: KCIMUSDTYMQAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
• IUPAC Traditional name: 4-amino-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
• Synonyms: 4-amino-N-[2-(diethylamino)ethyl]-2-fluorobenzamide

Database IDs

• MDL Number: MFCD16508390
• PubChem SID: 164296129
• PubChem CID: 61710034

CALCULATED PROPERTIES

• Acid pKa: 14.006961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1282835
• LogD (pH = 7.4): -0.55449945
• Log P: 1.0935986
• Molar Refractivity: 72.4662 cm^3
• Polarizability: 26.546751 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%