4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol

C56H63Br4F2N7O8 — CID 161050042

IUPAC4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CCc1cc(Br)ccc1N.CC(C)(O)CCc1cc(Br)ccc1[N+](=O)[O-].CC(C)(O)Cn1cnc2ccc(-c3ccc(F)cc3)cc21.CC(C)(O)Cn1cnc2ccc(Br)cc21.O=[N+]([O-])c1ccc(Br)cc1F
InChIInChI=1S/C17H17FN2O.C11H13BrN2O.C11H14BrNO3.C11H16BrNO.C6H3BrFNO2/c1-17(2,21)10-20-11-19-15-8-5-13(9-16(15)20)12-3-6-14(18)7-4-12;1-11(2,15)6-14-7-13-9-4-3-8(12)5-10(9)14;1-11(2,14)6-5-8-7-9(12)3-4-10(8)13(15)16;1-11(2,14)6-5-8-7-9(12)3-4-10(8)13;7-4-1-2-6(9(10)11)5(8)3-4/h3-9,11,21H,10H2,1-2H3;3-5,7,15H,6H2,1-2H3;3-4,7,14H,5-6H2,1-2H3;3-4,7,14H,5-6,13H2,1-2H3;1-3H
InChIKeyUCABIIOFTKXSDU-UHFFFAOYSA-N
MW1319.77 g/mol
LogP14.48
Rot. Bonds13

About 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol

4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol (PubChem CID 161050042) has the molecular formula C56H63Br4F2N7O8 and a molecular weight of 1319.77 g/mol. Its IUPAC name is 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol
PubChem CID161050042
Molecular FormulaC56H63Br4F2N7O8
Molecular Weight1319.77 g/mol
Exact Mass1315.14
IUPAC Name4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CCc1cc(Br)ccc1N.CC(C)(O)CCc1cc(Br)ccc1[N+](=O)[O-].CC(C)(O)Cn1cnc2ccc(-c3ccc(F)cc3)cc21.CC(C)(O)Cn1cnc2ccc(Br)cc21.O=[N+]([O-])c1ccc(Br)cc1F
InChIInChI=1S/C17H17FN2O.C11H13BrN2O.C11H14BrNO3.C11H16BrNO.C6H3BrFNO2/c1-17(2,21)10-20-11-19-15-8-5-13(9-16(15)20)12-3-6-14(18)7-4-12;1-11(2,15)6-14-7-13-9-4-3-8(12)5-10(9)14;1-11(2,14)6-5-8-7-9(12)3-4-10(8)13(15)16;1-11(2,14)6-5-8-7-9(12)3-4-10(8)13;7-4-1-2-6(9(10)11)5(8)3-4/h3-9,11,21H,10H2,1-2H3;3-5,7,15H,6H2,1-2H3;3-4,7,14H,5-6H2,1-2H3;3-4,7,14H,5-6,13H2,1-2H3;1-3H
InChIKeyUCABIIOFTKXSDU-UHFFFAOYSA-N
XLogP14.48
TPSA228.86 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.77
LogP ≤ 514.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol with MolForge

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Related Compounds

1-(5-Bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-1-fluoro-2-nitrobenzene;4-(4-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[5-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol
CID 157931209
3-(2-Amino-5-bromophenyl)propan-1-ol;2-(6-bromobenzimidazol-1-yl)ethanol;6-bromo-1-(2-cyclopentyloxyethyl)benzimidazole;4-bromo-2-fluoro-1-nitrobenzene;3-(5-bromo-2-nitrophenyl)propan-1-ol;1-(2-cyclopentyloxyethyl)-6-(5-methyl-2-pyridinyl)benzimidazole;1-(2-cyclopentyloxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 158587888
2-Aminoethanol;3-(2-amino-5-methylphenyl)propan-1-ol;2-bromo-4-methyl-1-nitrobenzene;1-(2-chloroethyl)-6-methylbenzimidazole;formic acid;methane;2-(6-methylbenzimidazol-1-yl)ethanol;3-(5-methyl-2-nitrophenyl)propan-1-ol;thionyl dichloride
CID 159028679
4-(2-Amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol;methane
CID 159676043
6-Bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 159827149

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol (CID 161050042) is 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)CCc1cc(Br)ccc1N.CC(C)(O)CCc1cc(Br)ccc1[N+](=O)[O-].CC(C)(O)Cn1cnc2ccc(-c3ccc(F)cc3)cc21.CC(C)(O)Cn1cnc2ccc(Br)cc21.O=[N+]([O-])c1ccc(Br)cc1F.
What is the InChIKey of 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is UCABIIOFTKXSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O.C11H13BrN2O.C11H14BrNO3.C11H16BrNO.C6H3BrFNO2/c1-17(2,21)10-20-11-19-15-8-5-13(9-16(15)20)12-3-6-14(18)7-4-12;1-11(2,15)6-14-7-13-9-4-3-8(12)5-10(9)14;1-11(2,14)6-5-8-7-9(12)3-4-10(8)13(15)16;1-11(2,14)6-5-8-7-9(12)3-4-10(8)13;7-4-1-2-6(9(10)11)5(8)3-4/h3-9,11,21H,10H2,1-2H3;3-5,7,15H,6H2,1-2H3;3-4,7,14H,5-6H2,1-2H3;3-4,7,14H,5-6,13H2,1-2H3;1-3H.
What are the key properties of 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol?
4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 1319.77 g/mol, XLogP of 14.48, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromophenyl)-2-methylbutan-2-ol;1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;4-bromo-2-fluoro-1-nitrobenzene;4-(5-bromo-2-nitrophenyl)-2-methylbutan-2-ol;1-[6-(4-fluorophenyl)benzimidazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 161050042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).