[(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl](2,2,2-trifluoroethyl)amine

• ChemBase ID: 53985
• Molecular Formular: C15H19ClF3N3O2
• Molecular Mass: 365.7784696
• Monoisotopic Mass: 365.1117892
• SMILES: C(N/C(=N\NC(=O)OC(C)(C)C)/Cc1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/Cc1ccc(cc1)Cl)\NCC(F)(F)F
• InChI: InChI=1S/C15H19ClF3N3O2/c1-14(2,3)24-13(23)22-21-12(20-9-15(17,18)19)8-10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: WWXDXDDVULYFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl](2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: [(1Z)-1-{[(tert-butoxycarbonyl)amino]imino}-2-(4-chlorophenyl)ethyl](2,2,2-trifluoroethyl)amine
• Synonyms: N'-[2-(4-Chlorophenyl)-1-(2,2,2-trifluoroethylamin o)ethylidene]hydrazinecarboxylic acid tert-butyl

Database IDs

• MDL Number: MFCD10568263
• PubChem SID: 162058748
• PubChem CID: 56832318

CALCULATED PROPERTIES

• Acid pKa: 8.9592495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7942464
• LogD (pH = 7.4): 3.7839742
• Log P: 3.7944314
• Molar Refractivity: 84.6916 cm^3
• Polarizability: 31.956678 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%