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

• ChemBase ID: 47725
• Molecular Formular: C12H19FN2
• Molecular Mass: 210.2910632
• Monoisotopic Mass: 210.15322684
• SMILES: c1(c(ccc(c1)F)N(CCC)CCC)N
• Canonical SMILES: CCCN(c1ccc(cc1N)F)CCC
• InChI: InChI=1S/C12H19FN2/c1-3-7-15(8-4-2)12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3
• InChIKey: FAFRXOLMYKWTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11135643
• PubChem SID: 162052488
• PubChem CID: 28411513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9901292
• LogD (pH = 7.4): 3.1512313
• Log P: 3.1537263
• Molar Refractivity: 63.9486 cm^3
• Polarizability: 23.306005 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