ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

C15H18F3N3O5 — CID 4219367

IUPACethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(ON=C(N)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H18F3N3O5/c1-3-24-12(22)14(15(16,17)18,20-13(23)25-4-2)26-21-11(19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,19,21)(H,20,23)
InChIKeyNGFQHOYWCRUQNM-UHFFFAOYSA-N
MW377.32 g/mol
LogP1.89
Rot. Bonds7

About ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (PubChem CID 4219367) has the molecular formula C15H18F3N3O5 and a molecular weight of 377.32 g/mol. Its IUPAC name is ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
PubChem CID4219367
Molecular FormulaC15H18F3N3O5
Molecular Weight377.32 g/mol
Exact Mass377.12
IUPAC Nameethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(ON=C(N)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H18F3N3O5/c1-3-24-12(22)14(15(16,17)18,20-13(23)25-4-2)26-21-11(19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,19,21)(H,20,23)
InChIKeyNGFQHOYWCRUQNM-UHFFFAOYSA-N
XLogP1.89
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[amino(pyridin-4-yl)methylidene]amino]oxy-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 3429567
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CID 42583067
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692
ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate
CID 2264268
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 3799337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (CID 4219367) is ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is CCOC(=O)NC(ON=C(N)c1ccccc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The InChIKey is NGFQHOYWCRUQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5/c1-3-24-12(22)14(15(16,17)18,20-13(23)25-4-2)26-21-11(19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,19,21)(H,20,23).
What are the key properties of ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate has a molecular weight of 377.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 4219367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).