tert-butyl N-(2-{[(E)-{5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamate

• ChemBase ID: 162567
• Molecular Formular: C19H27F3N2O4
• Molecular Mass: 404.4238896
• Monoisotopic Mass: 404.19229201
• SMILES: c1cc(ccc1/C(=N/OCCNC(=O)OC(C)(C)C)/CCCCO)C(F)(F)F
• Canonical SMILES: OCCCC/C(=N\OCCNC(=O)OC(C)(C)C)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(26)23-11-13-27-24-16(6-4-5-12-25)14-7-9-15(10-8-14)19(20,21)22/h7-10,25H,4-6,11-13H2,1-3H3,(H,23,26)/b24-16+
• InChIKey: GZQGJPRJLRYOTB-LFVJCYFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{[(E)-{5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{[(E)-{5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamate
• Synonyms: (E)-[2-[[[5-Hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxy]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-Boc Fluvoxamino Acid; N-Boc Desmethyl Fluvoxamine

Database IDs

• CAS Number: 192876-03-2
• PubChem SID: 162256702
• PubChem CID: 46780860

CALCULATED PROPERTIES

• Acid pKa: 14.331998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.643569
• LogD (pH = 7.4): 3.6442814
• Log P: 3.6442904
• Molar Refractivity: 99.3189 cm^3
• Polarizability: 37.509586 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil