methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate

C19H22BF2N3O4 — CID 171113945

IUPACmethyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2cccc(F)c2)nn1
InChIInChI=1S/C19H22BF2N3O4/c1-18(2)19(3,4)29-20(28-18)16(22)14(12-7-6-8-13(21)9-12)10-25-11-15(23-24-25)17(26)27-5/h6-9,11H,10H2,1-5H3
InChIKeyXGGJFXKHDRTEIH-UHFFFAOYSA-N
MW405.21 g/mol
LogP3.22
Rot. Bonds5

About methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate

methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate (PubChem CID 171113945) has the molecular formula C19H22BF2N3O4 and a molecular weight of 405.21 g/mol. Its IUPAC name is methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
PubChem CID171113945
Molecular FormulaC19H22BF2N3O4
Molecular Weight405.21 g/mol
Exact Mass405.17
IUPAC Namemethyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2cccc(F)c2)nn1
InChIInChI=1S/C19H22BF2N3O4/c1-18(2)19(3,4)29-20(28-18)16(22)14(12-7-6-8-13(21)9-12)10-25-11-15(23-24-25)17(26)27-5/h6-9,11H,10H2,1-5H3
InChIKeyXGGJFXKHDRTEIH-UHFFFAOYSA-N
XLogP3.22
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate
CID 171113948
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-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 56771333
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46928619
methyl 3-fluorobenzoate
CID 521184
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241395
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
CID 116599827

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate (CID 171113945) is methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2cccc(F)c2)nn1.
What is the InChIKey of methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate?
The InChIKey is XGGJFXKHDRTEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BF2N3O4/c1-18(2)19(3,4)29-20(28-18)16(22)14(12-7-6-8-13(21)9-12)10-25-11-15(23-24-25)17(26)27-5/h6-9,11H,10H2,1-5H3.
What are the key properties of methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate?
methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate has a molecular weight of 405.21 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate is sourced from PubChem (CID 171113945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).