4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C28H30B3BrF6N2O9 — CID 167618657

IUPAC4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.CCc1ccc2c(c1C)OC(F)(F)O2.Cc1c(N)ccc2c1OC(F)(F)O2.Nc1ccc2c(c1Br)OC(F)(F)O2
InChIInChI=1S/C10H10F2O2.C8H7F2NO2.C7H4BrF2NO2.C3H9B3O3/c1-3-7-4-5-8-9(6(7)2)14-10(11,12)13-8;1-4-5(11)2-3-6-7(4)13-8(9,10)12-6;8-5-3(11)1-2-4-6(5)13-7(9,10)12-4;1-4-7-5(2)9-6(3)8-4/h4-5H,3H2,1-2H3;2-3H,11H2,1H3;1-2H,11H2;1-3H3
InChIKeyMCUIRRZBJYZLLW-UHFFFAOYSA-N
MW764.88 g/mol
LogP7.53
Rot. Bonds1

About 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 167618657) has the molecular formula C28H30B3BrF6N2O9 and a molecular weight of 764.88 g/mol. Its IUPAC name is 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
PubChem CID167618657
Molecular FormulaC28H30B3BrF6N2O9
Molecular Weight764.88 g/mol
Exact Mass764.13
IUPAC Name4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.CCc1ccc2c(c1C)OC(F)(F)O2.Cc1c(N)ccc2c1OC(F)(F)O2.Nc1ccc2c(c1Br)OC(F)(F)O2
InChIInChI=1S/C10H10F2O2.C8H7F2NO2.C7H4BrF2NO2.C3H9B3O3/c1-3-7-4-5-8-9(6(7)2)14-10(11,12)13-8;1-4-5(11)2-3-6-7(4)13-8(9,10)12-6;8-5-3(11)1-2-4-6(5)13-7(9,10)12-4;1-4-7-5(2)9-6(3)8-4/h4-5H,3H2,1-2H3;2-3H,11H2,1H3;1-2H,11H2;1-3H3
InChIKeyMCUIRRZBJYZLLW-UHFFFAOYSA-N
XLogP7.53
TPSA135.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane with MolForge

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Related Compounds

ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate
CID 167740632
4,7-diethyl-2,2-difluoro-1,3-benzodioxole
CID 70835878
4-(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)-2,2-difluoro-5-methyl-1,3-benzodioxole
CID 90686715
4-ethyl-2,2-difluoro-7-methyl-1,3-benzodioxole
CID 123559442
6-ethyl-2,2-difluoro-4H-1,3-benzodioxin-5-amine
CID 175385034
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 87576136
5-ethyl-2,2-difluoro-6-methyl-1,3-benzodioxole
CID 123504727
N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 167259987
6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine
CID 118143193
diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 67671484
methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 18989164
3-ethyl-2-methylaniline
CID 19879636

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 167618657) is 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.CCc1ccc2c(c1C)OC(F)(F)O2.Cc1c(N)ccc2c1OC(F)(F)O2.Nc1ccc2c(c1Br)OC(F)(F)O2.
What is the InChIKey of 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is MCUIRRZBJYZLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2.C8H7F2NO2.C7H4BrF2NO2.C3H9B3O3/c1-3-7-4-5-8-9(6(7)2)14-10(11,12)13-8;1-4-5(11)2-3-6-7(4)13-8(9,10)12-6;8-5-3(11)1-2-4-6(5)13-7(9,10)12-4;1-4-7-5(2)9-6(3)8-4/h4-5H,3H2,1-2H3;2-3H,11H2,1H3;1-2H,11H2;1-3H3.
What are the key properties of 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 764.88 g/mol, XLogP of 7.53, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-difluoro-1,3-benzodioxol-5-amine;2,2-difluoro-4-methyl-1,3-benzodioxol-5-amine;5-ethyl-2,2-difluoro-4-methyl-1,3-benzodioxole;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 167618657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).