methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

C8H10F3NO4 — CID 135540738

IUPACmethyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(/C(C(=O)OC)=C(O)COC)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-15-3-4(13)5(7(14)16-2)6(12)8(9,10)11/h12-13H,3H2,1-2H3/b5-4?,12-6-
InChIKeyYJXUALJYKIGNQF-ZRYXPMGJSA-N
MW241.16 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (PubChem CID 135540738) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
PubChem CID135540738
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Namemethyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(/C(C(=O)OC)=C(O)COC)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-15-3-4(13)5(7(14)16-2)6(12)8(9,10)11/h12-13H,3H2,1-2H3/b5-4?,12-6-
InChIKeyYJXUALJYKIGNQF-ZRYXPMGJSA-N
XLogP1.20
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The IUPAC name of methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (CID 135540738) is methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The canonical SMILES for methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is [H]/N=C(/C(C(=O)OC)=C(O)COC)C(F)(F)F.
What is the InChIKey of methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The InChIKey is YJXUALJYKIGNQF-ZRYXPMGJSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-15-3-4(13)5(7(14)16-2)6(12)8(9,10)11/h12-13H,3H2,1-2H3/b5-4?,12-6-.
What are the key properties of methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate has a molecular weight of 241.16 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is sourced from PubChem (CID 135540738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).