5-amino-2-fluoro-N,N-dimethylbenzamide

• ChemBase ID: 124829
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)N)F
• Canonical SMILES: CN(C(=O)c1cc(N)ccc1F)C
• InChI: InChI=1S/C9H11FN2O/c1-12(2)9(13)7-5-6(11)3-4-8(7)10/h3-5H,11H2,1-2H3
• InChIKey: OOOQACURFPURSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-fluoro-N,N-dimethylbenzamide
• IUPAC Traditional name: 5-amino-2-fluoro-N,N-dimethylbenzamide
• Synonyms: 5-amino-2-fluoro-N,N-dimethylbenzamide

Database IDs

• MDL Number: MFCD12187396
• PubChem SID: 162219182
• PubChem CID: 43510770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58392346
• LogD (pH = 7.4): 0.58500046
• Log P: 0.5850142
• Molar Refractivity: 49.8466 cm^3
• Polarizability: 17.6928 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.154

Product Information

• Purity: 95%