1-N-ethyl-3-fluorobenzene-1,2-diamine

• ChemBase ID: 260229
• Molecular Formular: C8H11FN2
• Molecular Mass: 154.1847432
• Monoisotopic Mass: 154.09062658
• SMILES: c1(c(NCC)cccc1F)N
• Canonical SMILES: CCNc1cccc(c1N)F
• InChI: InChI=1S/C8H11FN2/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5,11H,2,10H2,1H3
• InChIKey: XMZKDSDKCUGMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-ethyl-3-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-ethyl-3-fluorobenzene-1,2-diamine
• Synonyms: 1-N-ethyl-3-fluorobenzene-1,2-diamine

Database IDs

• MDL Number: MFCD12149491
• PubChem SID: 164316139
• PubChem CID: 50987977

CALCULATED PROPERTIES

• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.842655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0886447
• LogD (pH = 7.4): 1.1162443
• Log P: 1.1166079
• Molar Refractivity: 45.9172 cm^3
• Polarizability: 15.955644 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%