1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid

C64H43BBr3F5N10O14 — CID 159696558

IUPAC1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid
SMILESFc1cc2ncn(-c3ccc4c(c3)OCO4)c2cc1-c1ccncc1.Fc1cc2ncn(-c3ccc4c(c3)OCO4)c2cc1Br.Nc1ccc2c(c1)OCO2.O=[N+]([O-])c1cc(F)c(Br)cc1F.O=[N+]([O-])c1cc(F)c(Br)cc1Nc1ccc2c(c1)OCO2.OB(O)c1ccncc1
InChIInChI=1S/C19H12FN3O2.C14H8BrFN2O2.C13H8BrFN2O4.C7H7NO2.C6H2BrF2NO2.C5H6BNO2/c20-15-9-16-17(8-14(15)12-3-5-21-6-4-12)23(10-22-16)13-1-2-18-19(7-13)25-11-24-18;15-9-4-12-11(5-10(9)16)17-6-18(12)8-1-2-13-14(3-8)20-7-19-13;14-8-4-10(11(17(18)19)5-9(8)15)16-7-1-2-12-13(3-7)21-6-20-12;8-5-1-2-6-7(3-5)10-4-9-6;7-3-1-5(9)6(10(11)12)2-4(3)8;8-6(9)5-1-3-7-4-2-5/h1-10H,11H2;1-6H,7H2;1-5,16H,6H2;1-3H,4,8H2;1-2H;1-4,8-9H
InChIKeyMXBUBVFIBQMFMM-UHFFFAOYSA-N
MW1521.62 g/mol
LogP13.97
Rot. Bonds8

About 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid

1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid (PubChem CID 159696558) has the molecular formula C64H43BBr3F5N10O14 and a molecular weight of 1521.62 g/mol. Its IUPAC name is 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid
PubChem CID159696558
Molecular FormulaC64H43BBr3F5N10O14
Molecular Weight1521.62 g/mol
Exact Mass1518.05
IUPAC Name1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid
SMILESFc1cc2ncn(-c3ccc4c(c3)OCO4)c2cc1-c1ccncc1.Fc1cc2ncn(-c3ccc4c(c3)OCO4)c2cc1Br.Nc1ccc2c(c1)OCO2.O=[N+]([O-])c1cc(F)c(Br)cc1F.O=[N+]([O-])c1cc(F)c(Br)cc1Nc1ccc2c(c1)OCO2.OB(O)c1ccncc1
InChIInChI=1S/C19H12FN3O2.C14H8BrFN2O2.C13H8BrFN2O4.C7H7NO2.C6H2BrF2NO2.C5H6BNO2/c20-15-9-16-17(8-14(15)12-3-5-21-6-4-12)23(10-22-16)13-1-2-18-19(7-13)25-11-24-18;15-9-4-12-11(5-10(9)16)17-6-18(12)8-1-2-13-14(3-8)20-7-19-13;14-8-4-10(11(17(18)19)5-9(8)15)16-7-1-2-12-13(3-7)21-6-20-12;8-5-1-2-6-7(3-5)10-4-9-6;7-3-1-5(9)6(10(11)12)2-4(3)8;8-6(9)5-1-3-7-4-2-5/h1-10H,11H2;1-6H,7H2;1-5,16H,6H2;1-3H,4,8H2;1-2H;1-4,8-9H
InChIKeyMXBUBVFIBQMFMM-UHFFFAOYSA-N
XLogP13.97
TPSA300.05 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.62
LogP ≤ 513.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid?
The IUPAC name of 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid (CID 159696558) is 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid.
What is the SMILES notation for 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid?
The canonical SMILES for 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid is Fc1cc2ncn(-c3ccc4c(c3)OCO4)c2cc1-c1ccncc1.Fc1cc2ncn(-c3ccc4c(c3)OCO4)c2cc1Br.Nc1ccc2c(c1)OCO2.O=[N+]([O-])c1cc(F)c(Br)cc1F.O=[N+]([O-])c1cc(F)c(Br)cc1Nc1ccc2c(c1)OCO2.OB(O)c1ccncc1.
What is the InChIKey of 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid?
The InChIKey is MXBUBVFIBQMFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O2.C14H8BrFN2O2.C13H8BrFN2O4.C7H7NO2.C6H2BrF2NO2.C5H6BNO2/c20-15-9-16-17(8-14(15)12-3-5-21-6-4-12)23(10-22-16)13-1-2-18-19(7-13)25-11-24-18;15-9-4-12-11(5-10(9)16)17-6-18(12)8-1-2-13-14(3-8)20-7-19-13;14-8-4-10(11(17(18)19)5-9(8)15)16-7-1-2-12-13(3-7)21-6-20-12;8-5-1-2-6-7(3-5)10-4-9-6;7-3-1-5(9)6(10(11)12)2-4(3)8;8-6(9)5-1-3-7-4-2-5/h1-10H,11H2;1-6H,7H2;1-5,16H,6H2;1-3H,4,8H2;1-2H;1-4,8-9H.
What are the key properties of 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid?
1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid has a molecular weight of 1521.62 g/mol, XLogP of 13.97, 8 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid is sourced from PubChem (CID 159696558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).