4-fluoro-1-N,3-N-dimethyl-6-nitrobenzene-1,3-diamine

• ChemBase ID: 285930
• Molecular Formular: C8H10FN3O2
• Molecular Mass: 199.1823032
• Monoisotopic Mass: 199.0757048
• SMILES: c1([N+](=O)[O-])cc(c(cc1NC)NC)F
• Canonical SMILES: CNc1cc(NC)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H10FN3O2/c1-10-6-4-7(11-2)8(12(13)14)3-5(6)9/h3-4,10-11H,1-2H3
• InChIKey: JSPGKQOVOPWMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-N,3-N-dimethyl-6-nitrobenzene-1,3-diamine
• IUPAC Traditional name: 4-fluoro-1-N,3-N-dimethyl-6-nitrobenzene-1,3-diamine
• Synonyms: 4-fluoro-1-N,3-N-dimethyl-6-nitrobenzene-1,3-diamine

Database IDs

• MDL Number: MFCD21602670
• PubChem SID: 180671461
• PubChem CID: 73994787

CALCULATED PROPERTIES

• Acid pKa: 14.491607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6514875
• LogD (pH = 7.4): 1.6514882
• Log P: 1.6514882
• Molar Refractivity: 53.9867 cm^3
• Polarizability: 17.955564 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%