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

C9H11ClF3NO3 — CID 173108420

IUPAC(4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride
SMILESC[N+](C)=CC=CC(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 (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride

(4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride (PubChem CID 173108420) has the molecular formula C9H11ClF3NO3 and a molecular weight of 273.64 g/mol. Its IUPAC name is (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride.

Molecular Properties

Compound Name(4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride
PubChem CID173108420
Molecular FormulaC9H11ClF3NO3
Molecular Weight273.64 g/mol
Exact Mass273.04
IUPAC Name(4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride
SMILESC[N+](C)=CC=CC(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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Related Compounds

[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride
CID 87563296
(E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid
CID 142397569
(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid
CID 142397654
(2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid
CID 155752770
(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid
CID 168929983
[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium
CID 87563297
(4-Carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium
CID 173108421
(Z,2E)-2-ethylidene-5-methyliminopent-3-enoic acid
CID 124175261
(Z,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid
CID 126486824
(2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid
CID 146912098
(E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid
CID 144596629

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride?
The IUPAC name of (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride (CID 173108420) is (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride.
What is the SMILES notation for (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride?
The canonical SMILES for (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride is C[N+](C)=CC=CC(C(=O)O)=C(O)C(F)(F)F.[Cl-].
What is the InChIKey of (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 (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride?
(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 (4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride is sourced from PubChem (CID 173108420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).