2-{[cyclohexyl(ethyl)amino]methyl}-4-fluoroaniline

• ChemBase ID: 49199
• Molecular Formular: C15H23FN2
• Molecular Mass: 250.3549232
• Monoisotopic Mass: 250.18452697
• SMILES: c1(CN(C2CCCCC2)CC)c(ccc(c1)F)N
• Canonical SMILES: CCN(C1CCCCC1)Cc1cc(F)ccc1N
• InChI: InChI=1S/C15H23FN2/c1-2-18(14-6-4-3-5-7-14)11-12-10-13(16)8-9-15(12)17/h8-10,14H,2-7,11,17H2,1H3
• InChIKey: KWJLMSPSLQOWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[cyclohexyl(ethyl)amino]methyl}-4-fluoroaniline
• IUPAC Traditional name: 2-{[cyclohexyl(ethyl)amino]methyl}-4-fluoroaniline
• Synonyms: 2-{[Cyclohexyl(ethyl)amino]methyl}-4-fluoroaniline

Database IDs

• MDL Number: MFCD11980008
• PubChem SID: 162053962
• PubChem CID: 43382209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.013655672
• LogD (pH = 7.4): 1.2291129
• Log P: 3.3844972
• Molar Refractivity: 75.2803 cm^3
• Polarizability: 28.48599 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