(2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride

C26H34B2ClF2N3O6 — CID 159128592

IUPAC(2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride
SMILESCC1(C)OB(c2ccc3c(c2)nnn3C2CCCCO2)OC1(C)C.CCC(=O)Cl.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C17H24BN3O3.C6H5BF2O2.C3H5ClO/c1-16(2)17(3,4)24-18(23-16)12-8-9-14-13(11-12)19-20-21(14)15-7-5-6-10-22-15;8-4-1-2-5(7(10)11)6(9)3-4;1-2-3(4)5/h8-9,11,15H,5-7,10H2,1-4H3;1-3,10-11H;2H2,1H3
InChIKeyKGPBCLWCZQBSSQ-UHFFFAOYSA-N
MW579.65 g/mol
LogP3.24
Rot. Bonds4

About (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride

(2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride (PubChem CID 159128592) has the molecular formula C26H34B2ClF2N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride.

Molecular Properties

Compound Name(2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride
PubChem CID159128592
Molecular FormulaC26H34B2ClF2N3O6
Molecular Weight579.65 g/mol
Exact Mass579.23
IUPAC Name(2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride
SMILESCC1(C)OB(c2ccc3c(c2)nnn3C2CCCCO2)OC1(C)C.CCC(=O)Cl.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C17H24BN3O3.C6H5BF2O2.C3H5ClO/c1-16(2)17(3,4)24-18(23-16)12-8-9-14-13(11-12)19-20-21(14)15-7-5-6-10-22-15;8-4-1-2-5(7(10)11)6(9)3-4;1-2-3(4)5/h8-9,11,15H,5-7,10H2,1-4H3;1-3,10-11H;2H2,1H3
InChIKeyKGPBCLWCZQBSSQ-UHFFFAOYSA-N
XLogP3.24
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride?
The IUPAC name of (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride (CID 159128592) is (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride.
What is the SMILES notation for (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride?
The canonical SMILES for (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride is CC1(C)OB(c2ccc3c(c2)nnn3C2CCCCO2)OC1(C)C.CCC(=O)Cl.OB(O)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride?
The InChIKey is KGPBCLWCZQBSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BN3O3.C6H5BF2O2.C3H5ClO/c1-16(2)17(3,4)24-18(23-16)12-8-9-14-13(11-12)19-20-21(14)15-7-5-6-10-22-15;8-4-1-2-5(7(10)11)6(9)3-4;1-2-3(4)5/h8-9,11,15H,5-7,10H2,1-4H3;1-3,10-11H;2H2,1H3.
What are the key properties of (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride?
(2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride has a molecular weight of 579.65 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride is sourced from PubChem (CID 159128592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).