6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine

C30H28BBrCl2F4N6O6 — CID 158359413

IUPAC6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine
SMILESCC1(C)OB(c2cnc(N)cn2)OC1(C)C.FC1(F)COc2cc(Br)c(Cl)cc2O1.Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1
InChIInChI=1S/C12H8ClF2N3O2.C10H16BN3O2.C8H4BrClF2O2/c13-7-2-10-9(19-5-12(14,15)20-10)1-6(7)8-3-18-11(16)4-17-8;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7;9-4-1-6-7(2-5(4)10)14-8(11,12)3-13-6/h1-4H,5H2,(H2,16,18);5-6H,1-4H3,(H2,12,14);1-2H,3H2
InChIKeyGTHAGRNSVBFXFK-UHFFFAOYSA-N
MW806.20 g/mol
LogP6.57
Rot. Bonds2

About 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine

6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine (PubChem CID 158359413) has the molecular formula C30H28BBrCl2F4N6O6 and a molecular weight of 806.20 g/mol. Its IUPAC name is 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine.

Molecular Properties

Compound Name6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine
PubChem CID158359413
Molecular FormulaC30H28BBrCl2F4N6O6
Molecular Weight806.20 g/mol
Exact Mass804.07
IUPAC Name6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine
SMILESCC1(C)OB(c2cnc(N)cn2)OC1(C)C.FC1(F)COc2cc(Br)c(Cl)cc2O1.Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1
InChIInChI=1S/C12H8ClF2N3O2.C10H16BN3O2.C8H4BrClF2O2/c13-7-2-10-9(19-5-12(14,15)20-10)1-6(7)8-3-18-11(16)4-17-8;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7;9-4-1-6-7(2-5(4)10)14-8(11,12)3-13-6/h1-4H,5H2,(H2,16,18);5-6H,1-4H3,(H2,12,14);1-2H,3H2
InChIKeyGTHAGRNSVBFXFK-UHFFFAOYSA-N
XLogP6.57
TPSA158.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.20
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine?
The IUPAC name of 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine (CID 158359413) is 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine.
What is the SMILES notation for 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine?
The canonical SMILES for 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine is CC1(C)OB(c2cnc(N)cn2)OC1(C)C.FC1(F)COc2cc(Br)c(Cl)cc2O1.Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1.
What is the InChIKey of 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine?
The InChIKey is GTHAGRNSVBFXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3O2.C10H16BN3O2.C8H4BrClF2O2/c13-7-2-10-9(19-5-12(14,15)20-10)1-6(7)8-3-18-11(16)4-17-8;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7;9-4-1-6-7(2-5(4)10)14-8(11,12)3-13-6/h1-4H,5H2,(H2,16,18);5-6H,1-4H3,(H2,12,14);1-2H,3H2.
What are the key properties of 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine?
6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine has a molecular weight of 806.20 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-2,2-difluoro-3H-1,4-benzodioxine;5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine is sourced from PubChem (CID 158359413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).