3-amino-4-fluoro-N,N-dimethylbenzamide

• ChemBase ID: 124828
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: C(=O)(c1cc(c(cc1)F)N)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)N)F)C
• InChI: InChI=1S/C9H11FN2O/c1-12(2)9(13)6-3-4-7(10)8(11)5-6/h3-5H,11H2,1-2H3
• InChIKey: LDHGMDMNTFZOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluoro-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-amino-4-fluoro-N,N-dimethylbenzamide
• Synonyms: 3-amino-4-fluoro-N,N-dimethylbenzamide

Database IDs

• MDL Number: MFCD11934957
• PubChem SID: 162219181
• PubChem CID: 39237454

CALCULATED PROPERTIES

• Acid pKa: 17.971125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5849799
• LogD (pH = 7.4): 0.5850138
• Log P: 0.5850142
• Molar Refractivity: 49.8466 cm^3
• Polarizability: 17.69198 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.074

Product Information

• Purity: 95%