1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid

C18H20BFN4O6 — CID 171113961

IUPAC1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
SMILESCC1(C)OB(C(F)=C(Cn2cc(C(=O)O)nn2)c2ccc([N+](=O)[O-])cc2)OC1(C)C
InChIInChI=1S/C18H20BFN4O6/c1-17(2)18(3,4)30-19(29-17)15(20)13(9-23-10-14(16(25)26)21-22-23)11-5-7-12(8-6-11)24(27)28/h5-8,10H,9H2,1-4H3,(H,25,26)
InChIKeyPAURWJDNRMCQCA-UHFFFAOYSA-N
MW418.19 g/mol
LogP2.90
Rot. Bonds6

About 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid

1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid (PubChem CID 171113961) has the molecular formula C18H20BFN4O6 and a molecular weight of 418.19 g/mol. Its IUPAC name is 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
PubChem CID171113961
Molecular FormulaC18H20BFN4O6
Molecular Weight418.19 g/mol
Exact Mass418.15
IUPAC Name1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
SMILESCC1(C)OB(C(F)=C(Cn2cc(C(=O)O)nn2)c2ccc([N+](=O)[O-])cc2)OC1(C)C
InChIInChI=1S/C18H20BFN4O6/c1-17(2)18(3,4)30-19(29-17)15(20)13(9-23-10-14(16(25)26)21-22-23)11-5-7-12(8-6-11)24(27)28/h5-8,10H,9H2,1-4H3,(H,25,26)
InChIKeyPAURWJDNRMCQCA-UHFFFAOYSA-N
XLogP2.90
TPSA129.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.19
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
CID 171113950
methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
CID 171113986
1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione
CID 56958684
1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
CID 102745110
2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 138373950
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine
CID 171112430
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 81436112
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid (CID 171113961) is 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid is CC1(C)OB(C(F)=C(Cn2cc(C(=O)O)nn2)c2ccc([N+](=O)[O-])cc2)OC1(C)C.
What is the InChIKey of 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid?
The InChIKey is PAURWJDNRMCQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BFN4O6/c1-17(2)18(3,4)30-19(29-17)15(20)13(9-23-10-14(16(25)26)21-22-23)11-5-7-12(8-6-11)24(27)28/h5-8,10H,9H2,1-4H3,(H,25,26).
What are the key properties of 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid?
1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid has a molecular weight of 418.19 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid is sourced from PubChem (CID 171113961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).