tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate

C15H19F3N2O3 — CID 71725497

IUPACtert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(/C(=N\O)C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)19-9-8-10-4-6-11(7-5-10)12(20-22)15(16,17)18/h4-7,22H,8-9H2,1-3H3,(H,19,21)/b20-12+
InChIKeyCWRPZARAWWLLJO-UDWIEESQSA-N
MW332.32 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate (PubChem CID 71725497) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate
PubChem CID71725497
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nametert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(/C(=N\O)C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)19-9-8-10-4-6-11(7-5-10)12(20-22)15(16,17)18/h4-7,22H,8-9H2,1-3H3,(H,19,21)/b20-12+
InChIKeyCWRPZARAWWLLJO-UDWIEESQSA-N
XLogP3.49
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
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tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
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tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
CID 72722591
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate (CID 71725497) is tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(/C(=N\O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate?
The InChIKey is CWRPZARAWWLLJO-UDWIEESQSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)19-9-8-10-4-6-11(7-5-10)12(20-22)15(16,17)18/h4-7,22H,8-9H2,1-3H3,(H,19,21)/b20-12+.
What are the key properties of tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate has a molecular weight of 332.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 71725497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).