methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate

C7H8F3NO3 — CID 171703353

IUPACmethyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(C(/C(=O)OC)=C(\C)O)\C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-3(12)4(6(13)14-2)5(11)7(8,9)10/h11-12H,1-2H3/b4-3-,11-5-
InChIKeyRCVQHSKILNKTKL-RUTRJIIFSA-N
MW211.14 g/mol
LogP1.57
Rot. Bonds2

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

methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (PubChem CID 171703353) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
PubChem CID171703353
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Namemethyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(C(/C(=O)OC)=C(\C)O)\C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-3(12)4(6(13)14-2)5(11)7(8,9)10/h11-12H,1-2H3/b4-3-,11-5-
InChIKeyRCVQHSKILNKTKL-RUTRJIIFSA-N
XLogP1.57
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl (E)-3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 135451154
methyl 3-hydroxy-4-methoxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 135540738
methyl 2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135420610
methyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135482629
methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate
CID 177445289
ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate
CID 172593050
(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one
CID 135400356
(E,3Z)-3-(1-hydroxyethylidene)-4-methoxyhex-4-en-2-one
CID 143264039
methyl (Z)-2-carbamimidoyl-3-hydroxy-3-methoxyprop-2-enoate
CID 137224264
methyl 2-imino-3,3,4-trimethylpentanoate
CID 11745081
methyl 2,4,4,4-tetrafluoro-3-iminobutanoate
CID 57150975
ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate (CID 171703353) is methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is [H]/N=C(C(/C(=O)OC)=C(\C)O)\C(F)(F)F.
What is the InChIKey of methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
The InChIKey is RCVQHSKILNKTKL-RUTRJIIFSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-3(12)4(6(13)14-2)5(11)7(8,9)10/h11-12H,1-2H3/b4-3-,11-5-.
What are the key properties of methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate?
methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate has a molecular weight of 211.14 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate is sourced from PubChem (CID 171703353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).