butyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methylphenyl)amino]propan-2-yl}carbamate

• ChemBase ID: 96260
• Molecular Formular: C15H18F6N2O2
• Molecular Mass: 372.3060392
• Monoisotopic Mass: 372.12724715
• SMILES: N(C(C(F)(F)F)(C(F)(F)F)Nc1c(cccc1)C)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)Nc1ccccc1C
• InChI: InChI=1S/C15H18F6N2O2/c1-3-4-9-25-12(24)23-13(14(16,17)18,15(19,20)21)22-11-8-6-5-7-10(11)2/h5-8,22H,3-4,9H2,1-2H3,(H,23,24)
• InChIKey: VXUFBRMIFFBGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methylphenyl)amino]propan-2-yl}carbamate
• IUPAC Traditional name: butyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methylphenyl)amino]propan-2-yl}carbamate
• Synonyms: butyl N-[2,2,2-trifluoro-1-(2-toluidino)-1-(trifluoromethyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD00566105
• PubChem SID: 162082909
• PubChem CID: 2781222

CALCULATED PROPERTIES

• Acid pKa: 7.923421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3934064
• LogD (pH = 7.4): 5.2896814
• Log P: 5.394876
• Molar Refractivity: 79.9292 cm^3
• Polarizability: 28.842361 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false