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

• ChemBase ID: 54296
• Molecular Formular: C15H20F3N3O3
• Molecular Mass: 347.3328096
• Monoisotopic Mass: 347.14567618
• SMILES: O(C/C(=N/NC(=O)OC(C)(C)C)/NCC(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/COc1ccccc1)\NCC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O3/c1-14(2,3)24-13(22)21-20-12(19-10-15(16,17)18)9-23-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: HDZBOKGGYWBHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenoxyethyl](2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: [(1Z)-1-{[(tert-butoxycarbonyl)amino]imino}-2-phenoxyethyl](2,2,2-trifluoroethyl)amine
• Synonyms: N'-[2-Phenoxy-1-(2,2,2-trifluoroethylamino)ethylid ene]hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568260
• PubChem SID: 162059059
• PubChem CID: 50998906

CALCULATED PROPERTIES

• Acid pKa: 8.904409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8727987
• LogD (pH = 7.4): 2.8611116
• Log P: 2.8729506
• Molar Refractivity: 81.127 cm^3
• Polarizability: 30.744703 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+%