1-N-butyl-4-fluoro-1-N-methylbenzene-1,2-diamine

• ChemBase ID: 47715
• Molecular Formular: C11H17FN2
• Molecular Mass: 196.2644832
• Monoisotopic Mass: 196.13757677
• SMILES: c1(c(ccc(c1)F)N(CCCC)C)N
• Canonical SMILES: CCCCN(c1ccc(cc1N)F)C
• InChI: InChI=1S/C11H17FN2/c1-3-4-7-14(2)11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7,13H2,1-2H3
• InChIKey: KHINOQNYWFBCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-4-fluoro-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-butyl-4-fluoro-1-N-methylbenzene-1,2-diamine
• Synonyms: N~1~-Butyl-4-fluoro-N~1~-methyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD11135683
• PubChem SID: 162052478
• PubChem CID: 28411866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.669732
• LogD (pH = 7.4): 2.7183087
• Log P: 2.7189646
• Molar Refractivity: 59.277 cm^3
• Polarizability: 21.466028 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false