1-N-cyclohexyl-1-N-ethyl-2-fluorobenzene-1,4-diamine

• ChemBase ID: 47856
• Molecular Formular: C14H21FN2
• Molecular Mass: 236.3283432
• Monoisotopic Mass: 236.1688769
• SMILES: c1(N(C2CCCCC2)CC)c(cc(cc1)N)F
• Canonical SMILES: CCN(c1ccc(cc1F)N)C1CCCCC1
• InChI: InChI=1S/C14H21FN2/c1-2-17(12-6-4-3-5-7-12)14-9-8-11(16)10-13(14)15/h8-10,12H,2-7,16H2,1H3
• InChIKey: HAFHQUWVGOUHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-cyclohexyl-1-N-ethyl-2-fluorobenzene-1,4-diamine
• IUPAC Traditional name: 1-N-cyclohexyl-1-N-ethyl-2-fluorobenzene-1,4-diamine
• Synonyms: N-1-Cyclohexyl-N-1-ethyl-2-fluoro-1,4-benzenediamine

Database IDs

• MDL Number: MFCD11193225
• PubChem SID: 162052619
• PubChem CID: 28972591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4339
• LogD (pH = 7.4): 3.5494504
• Log P: 3.5511441
• Molar Refractivity: 71.1662 cm^3
• Polarizability: 26.259789 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false