benzyl[(1Z)-({[(tert-butoxy)carbonyl]amino}imino)[(2,2,2-trifluoroethyl)amino]methyl]amine

• ChemBase ID: 53846
• Molecular Formular: C15H21F3N4O2
• Molecular Mass: 346.3480496
• Monoisotopic Mass: 346.16166059
• SMILES: C(N/C(=N/NC(=O)OC(C)(C)C)/NCC(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\NCC(F)(F)F)/NCc1ccccc1
• InChI: InChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)22-21-12(20-10-15(16,17)18)19-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,22,23)(H2,19,20,21)
• InChIKey: IGIJVCGUWRWCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(1Z)-({[(tert-butoxy)carbonyl]amino}imino)[(2,2,2-trifluoroethyl)amino]methyl]amine
• IUPAC Traditional name: benzyl[(1Z)-{[(tert-butoxycarbonyl)amino]imino}[(2,2,2-trifluoroethyl)amino]methyl]amine
• Synonyms: N'-[1-Benzylamino-1-(2,2,2-trifluoroethylamino)met hylidene]hydrazinecarboxylic acid tert-butyl este

Database IDs

• MDL Number: MFCD10568243
• PubChem SID: 162058609
• PubChem CID: 50998910

CALCULATED PROPERTIES

• Acid pKa: 8.756008
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0783503
• LogD (pH = 7.4): 3.06506
• Log P: 3.0817506
• Molar Refractivity: 83.3509 cm^3
• Polarizability: 31.15864 Å^3
• Polar Surface Area: 74.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%