[(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride

C9H14BF6NO3 — CID 159527712

IUPAC[(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride
SMILESCO/C=C(/C(=O)OC)C(C(F)F)=[N+](C)C.FB(F)F.[F-]
InChIInChI=1S/C9H14F2NO3.BF3.FH/c1-12(2)7(8(10)11)6(5-14-3)9(13)15-4;2-1(3)4;/h5,8H,1-4H3;;1H/q+1;;/p-1/b6-5+;;
InChIKeyMCPBDHCFKZZBSK-TXOOBNKBSA-M
MW309.02 g/mol
LogP-1.45
Rot. Bonds4

About [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride

[(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride (PubChem CID 159527712) has the molecular formula C9H14BF6NO3 and a molecular weight of 309.02 g/mol. Its IUPAC name is [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride.

Molecular Properties

Compound Name[(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride
PubChem CID159527712
Molecular FormulaC9H14BF6NO3
Molecular Weight309.02 g/mol
Exact Mass309.10
IUPAC Name[(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride
SMILESCO/C=C(/C(=O)OC)C(C(F)F)=[N+](C)C.FB(F)F.[F-]
InChIInChI=1S/C9H14F2NO3.BF3.FH/c1-12(2)7(8(10)11)6(5-14-3)9(13)15-4;2-1(3)4;/h5,8H,1-4H3;;1H/q+1;;/p-1/b6-5+;;
InChIKeyMCPBDHCFKZZBSK-TXOOBNKBSA-M
XLogP-1.45
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.02
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 144942473
methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 150262528
methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate
CID 170344973
methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate
CID 158359703
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
dimethyl 2-(formyloxymethylidene)propanedioate
CID 54473959
methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate
CID 129202017
dimethyl oxalate
CID 11120
methyl 3-methoxy-2-(methoxycarbonylamino)prop-2-enoate
CID 71435689
dimethyl 2-(hydroxymethoxymethylidene)propanedioate
CID 153407032
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6510108

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride?
The IUPAC name of [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride (CID 159527712) is [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride.
What is the SMILES notation for [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride?
The canonical SMILES for [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride is CO/C=C(/C(=O)OC)C(C(F)F)=[N+](C)C.FB(F)F.[F-].
What is the InChIKey of [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride?
The InChIKey is MCPBDHCFKZZBSK-TXOOBNKBSA-M. The full InChI is InChI=1S/C9H14F2NO3.BF3.FH/c1-12(2)7(8(10)11)6(5-14-3)9(13)15-4;2-1(3)4;/h5,8H,1-4H3;;1H/q+1;;/p-1/b6-5+;;.
What are the key properties of [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride?
[(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride has a molecular weight of 309.02 g/mol, XLogP of -1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1-difluoro-4-methoxy-3-methoxycarbonylbut-3-en-2-ylidene]-dimethylazanium;trifluoroborane;fluoride is sourced from PubChem (CID 159527712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).