[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride

C9H11ClF3NO3 — CID 87563296

IUPAC[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride
SMILESC[N+](C)=C/C=C/C(C(=O)O)=C(\O)C(F)(F)F.[Cl-]
InChIInChI=1S/C9H10F3NO3.ClH/c1-13(2)5-3-4-6(8(15)16)7(14)9(10,11)12;/h3-5H,1-2H3,(H,15,16);1H
InChIKeyCCVDQTWGCMCLNX-UHFFFAOYSA-N
MW273.64 g/mol
LogP-1.65
Rot. Bonds3

About [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride

[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride (PubChem CID 87563296) has the molecular formula C9H11ClF3NO3 and a molecular weight of 273.64 g/mol. Its IUPAC name is [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride
PubChem CID87563296
Molecular FormulaC9H11ClF3NO3
Molecular Weight273.64 g/mol
Exact Mass273.04
IUPAC Name[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride
SMILESC[N+](C)=C/C=C/C(C(=O)O)=C(\O)C(F)(F)F.[Cl-]
InChIInChI=1S/C9H10F3NO3.ClH/c1-13(2)5-3-4-6(8(15)16)7(14)9(10,11)12;/h3-5H,1-2H3,(H,15,16);1H
InChIKeyCCVDQTWGCMCLNX-UHFFFAOYSA-N
XLogP-1.65
TPSA60.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.64
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride?
The IUPAC name of [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride (CID 87563296) is [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride.
What is the SMILES notation for [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride?
The canonical SMILES for [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride is C[N+](C)=C/C=C/C(C(=O)O)=C(\O)C(F)(F)F.[Cl-].
What is the InChIKey of [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride?
The InChIKey is CCVDQTWGCMCLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3.ClH/c1-13(2)5-3-4-6(8(15)16)7(14)9(10,11)12;/h3-5H,1-2H3,(H,15,16);1H.
What are the key properties of [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride?
[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride has a molecular weight of 273.64 g/mol, XLogP of -1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride is sourced from PubChem (CID 87563296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).