ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate

C8H10F3N3O3 — CID 59939867

IUPACethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/C=N/NC(N)=O)C(F)(F)F
InChIInChI=1S/C8H10F3N3O3/c1-2-17-6(15)3-5(8(9,10)11)4-13-14-7(12)16/h3-4H,2H2,1H3,(H3,12,14,16)/b5-3-,13-4+
InChIKeyFBHKYTHJLYPZMO-OHOMROLUSA-N
MW253.18 g/mol
LogP0.69
Rot. Bonds4

About ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate

ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 59939867) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate
PubChem CID59939867
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Nameethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/C=N/NC(N)=O)C(F)(F)F
InChIInChI=1S/C8H10F3N3O3/c1-2-17-6(15)3-5(8(9,10)11)4-13-14-7(12)16/h3-4H,2H2,1H3,(H3,12,14,16)/b5-3-,13-4+
InChIKeyFBHKYTHJLYPZMO-OHOMROLUSA-N
XLogP0.69
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide
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ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
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[(E)-2-oxobutylideneamino]urea
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ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
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ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
[(E)-2-oxopropylideneamino]urea
CID 13238217

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate (CID 59939867) is ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/C=N/NC(N)=O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is FBHKYTHJLYPZMO-OHOMROLUSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c1-2-17-6(15)3-5(8(9,10)11)4-13-14-7(12)16/h3-4H,2H2,1H3,(H3,12,14,16)/b5-3-,13-4+.
What are the key properties of ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate has a molecular weight of 253.18 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 59939867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).