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

• ChemBase ID: 54208
• Molecular Formular: C16H22F3N3O3
• Molecular Mass: 361.3593896
• Monoisotopic Mass: 361.16132624
• SMILES: C(N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C/C(=N\NC(=O)OC(C)(C)C)/NCC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(23)22-21-13(20-10-16(17,18)19)9-11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: AIQLVZCDZJBKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-methoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: [(1E)-1-{[(tert-butoxycarbonyl)amino]imino}-2-(4-methoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine
• Synonyms: N'-[2-(4-Methoxyphenyl)-1-(2,2,2-trifluoroethylami no)ethylidene]hydrazinecarboxylic acid tert-butyl

Database IDs

• MDL Number: MFCD10568255
• PubChem SID: 162058971
• PubChem CID: 50998863

CALCULATED PROPERTIES

• Acid pKa: 8.9592495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0325248
• LogD (pH = 7.4): 3.022258
• Log P: 3.0327156
• Molar Refractivity: 86.35 cm^3
• Polarizability: 32.551785 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%