sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate

C6H5F3NNaO3 — CID 173140327

IUPACsodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(C#N)=C(\O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C6H4F3NO3.Na.H/c1-13-5(12)3(2-10)4(11)6(7,8)9;;/h11H,1H3;;/q;+1;-1/b4-3-;;
InChIKeyFHUQLBOJDRELDQ-GSBNXNDCSA-N
MW219.09 g/mol
LogP-1.83
Rot. Bonds1

About sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate

sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate (PubChem CID 173140327) has the molecular formula C6H5F3NNaO3 and a molecular weight of 219.09 g/mol. Its IUPAC name is sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namesodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
PubChem CID173140327
Molecular FormulaC6H5F3NNaO3
Molecular Weight219.09 g/mol
Exact Mass219.01
IUPAC Namesodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(C#N)=C(\O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C6H4F3NO3.Na.H/c1-13-5(12)3(2-10)4(11)6(7,8)9;;/h11H,1H3;;/q;+1;-1/b4-3-;;
InChIKeyFHUQLBOJDRELDQ-GSBNXNDCSA-N
XLogP-1.83
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate with MolForge

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Related Compounds

sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140282
methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
CID 134369183
sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate
CID 55267215
methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate
CID 5325210
methyl (Z)-2-cyano-3-(dimethylamino)-3-(methylamino)prop-2-enoate
CID 12510909
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135051095
methyl 2-cyano-3-(dimethylamino)but-2-enoate
CID 123934872
methyl 4-amino-2-cyano-3-methylpent-2-enoate
CID 173446909
sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide
CID 10315457
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate
CID 134987352
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The IUPAC name of sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate (CID 173140327) is sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate.
What is the SMILES notation for sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The canonical SMILES for sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate is COC(=O)/C(C#N)=C(\O)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The InChIKey is FHUQLBOJDRELDQ-GSBNXNDCSA-N. The full InChI is InChI=1S/C6H4F3NO3.Na.H/c1-13-5(12)3(2-10)4(11)6(7,8)9;;/h11H,1H3;;/q;+1;-1/b4-3-;;.
What are the key properties of sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate?
sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate has a molecular weight of 219.09 g/mol, XLogP of -1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate is sourced from PubChem (CID 173140327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).