3-fluoro-1-N-methylbenzene-1,2-diamine

• ChemBase ID: 260228
• Molecular Formular: C7H9FN2
• Molecular Mass: 140.1581632
• Monoisotopic Mass: 140.07497652
• SMILES: c1(c(NC)cccc1F)N
• Canonical SMILES: CNc1cccc(c1N)F
• InChI: InChI=1S/C7H9FN2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,10H,9H2,1H3
• InChIKey: LAJWZLKKWVVQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 3-fluoro-1-N-methylbenzene-1,2-diamine
• Synonyms: 3-fluoro-1-N-methylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD12149489
• PubChem SID: 164316138
• PubChem CID: 54023234

CALCULATED PROPERTIES

• Acid pKa: 18.86977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74307716
• LogD (pH = 7.4): 0.7595853
• Log P: 0.7597999
• Molar Refractivity: 41.1686 cm^3
• Polarizability: 14.122484 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.863

Product Information

• Purity: 95%