sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate

C8H9F3NNaO3 — CID 173140282

IUPACsodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCC(C)OC(=O)C(C#N)=C(O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C8H8F3NO3.Na.H/c1-4(2)15-7(14)5(3-12)6(13)8(9,10)11;;/h4,13H,1-2H3;;/q;+1;-1
InChIKeyMUSCOAYJTAIDLS-UHFFFAOYSA-N
MW247.15 g/mol
LogP-1.05
Rot. Bonds2

About sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate

sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate (PubChem CID 173140282) has the molecular formula C8H9F3NNaO3 and a molecular weight of 247.15 g/mol. Its IUPAC name is sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namesodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
PubChem CID173140282
Molecular FormulaC8H9F3NNaO3
Molecular Weight247.15 g/mol
Exact Mass247.04
IUPAC Namesodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCC(C)OC(=O)C(C#N)=C(O)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C8H8F3NO3.Na.H/c1-4(2)15-7(14)5(3-12)6(13)8(9,10)11;;/h4,13H,1-2H3;;/q;+1;-1
InChIKeyMUSCOAYJTAIDLS-UHFFFAOYSA-N
XLogP-1.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 5-1.05
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;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate with MolForge

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Related Compounds

sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140327
propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate
CID 5381951
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
propan-2-yl carbamate;2,2,2-trifluoroacetic acid
CID 172725530
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
propan-2-yl 2-chloro-2,2-difluoroacetate
CID 14008863
1-cyanoethyl 2,2,2-trifluoroacetate
CID 130675786
sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
CID 175011945
disodium;acetic acid;hydride;1-hydroxyethyl cyanoformate
CID 173459938
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
CID 174943641

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The IUPAC name of sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate (CID 173140282) is sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate.
What is the SMILES notation for sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The canonical SMILES for sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate is CC(C)OC(=O)C(C#N)=C(O)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The InChIKey is MUSCOAYJTAIDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3.Na.H/c1-4(2)15-7(14)5(3-12)6(13)8(9,10)11;;/h4,13H,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate?
sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate has a molecular weight of 247.15 g/mol, XLogP of -1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate is sourced from PubChem (CID 173140282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).