2-fluoro-1-N,1-N-dipropylbenzene-1,4-diamine

• ChemBase ID: 47852
• Molecular Formular: C12H19FN2
• Molecular Mass: 210.2910632
• Monoisotopic Mass: 210.15322684
• SMILES: c1(c(ccc(c1)N)N(CCC)CCC)F
• Canonical SMILES: CCCN(c1ccc(cc1F)N)CCC
• InChI: InChI=1S/C12H19FN2/c1-3-7-15(8-4-2)12-6-5-10(14)9-11(12)13/h5-6,9H,3-4,7-8,14H2,1-2H3
• InChIKey: ZGYPVLZQWXBZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-N,1-N-dipropylbenzene-1,4-diamine
• IUPAC Traditional name: 2-fluoro-1-N,1-N-dipropylbenzene-1,4-diamine
• Synonyms: 2-Fluoro-N-1,N-1-dipropyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD10691038
• PubChem SID: 162052615
• PubChem CID: 33785750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0316856
• LogD (pH = 7.4): 3.151953
• Log P: 3.1537263
• Molar Refractivity: 63.9486 cm^3
• Polarizability: 23.30555 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false