5-ethoxy-1-N-(2-fluorophenyl)benzene-1,2-diamine

• ChemBase ID: 249144
• Molecular Formular: C14H15FN2O
• Molecular Mass: 246.2801032
• Monoisotopic Mass: 246.11684133
• SMILES: N(c1cc(ccc1N)OCC)c1c(F)cccc1
• Canonical SMILES: CCOc1ccc(c(c1)Nc1ccccc1F)N
• InChI: InChI=1S/C14H15FN2O/c1-2-18-10-7-8-12(16)14(9-10)17-13-6-4-3-5-11(13)15/h3-9,17H,2,16H2,1H3
• InChIKey: PEINJBHUGHCZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1-N-(2-fluorophenyl)benzene-1,2-diamine
• IUPAC Traditional name: 5-ethoxy-1-N-(2-fluorophenyl)benzene-1,2-diamine
• Synonyms: 5-ethoxy-1-N-(2-fluorophenyl)benzene-1,2-diamine

Database IDs

• PubChem SID: 164305054
• PubChem CID: 71758677

CALCULATED PROPERTIES

• Acid pKa: 16.579973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9140623
• LogD (pH = 7.4): 2.9259307
• Log P: 2.9260843
• Molar Refractivity: 70.6728 cm^3
• Polarizability: 26.211376 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%