4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C91H106B3Br4FN10O12 — CID 158128658

IUPAC4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(CN)cc1.Cc1ccc(CNc2ccc(Br)cc2N)cc1.Cc1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1.Cc1ccc(Cn2cnc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1.Cc1ccc(Cn2cnc3cc(Br)ccc32)cc1.O=CO.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C21H25BN2O2.C15H13BrN2.C14H13BrN2O2.C14H15BrN2.C12H24B2O4.C8H11N.C6H3BrFNO2.CH2O2/c1-15-6-8-16(9-7-15)13-24-14-23-18-12-17(10-11-19(18)24)22-25-20(2,3)21(4,5)26-22;1-11-2-4-12(5-3-11)9-18-10-17-14-8-13(16)6-7-15(14)18;1-10-2-4-11(5-3-10)9-16-13-7-6-12(15)8-14(13)17(18)19;1-10-2-4-11(5-3-10)9-17-14-7-6-12(15)8-13(14)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-2-4-8(6-9)5-3-7;7-4-1-2-5(8)6(3-4)9(10)11;2-1-3/h6-12,14H,13H2,1-5H3;2-8,10H,9H2,1H3;2-8,16H,9H2,1H3;2-8,17H,9,16H2,1H3;1-8H3;2-5H,6,9H2,1H3;1-3H;1H,(H,2,3)
InChIKeyFSMNOVVYZNSBJN-UHFFFAOYSA-N
MW1902.96 g/mol
LogP21.98
Rot. Bonds15

About 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158128658) has the molecular formula C91H106B3Br4FN10O12 and a molecular weight of 1902.96 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158128658
Molecular FormulaC91H106B3Br4FN10O12
Molecular Weight1902.96 g/mol
Exact Mass1898.50
IUPAC Name4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(CN)cc1.Cc1ccc(CNc2ccc(Br)cc2N)cc1.Cc1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1.Cc1ccc(Cn2cnc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1.Cc1ccc(Cn2cnc3cc(Br)ccc32)cc1.O=CO.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C21H25BN2O2.C15H13BrN2.C14H13BrN2O2.C14H15BrN2.C12H24B2O4.C8H11N.C6H3BrFNO2.CH2O2/c1-15-6-8-16(9-7-15)13-24-14-23-18-12-17(10-11-19(18)24)22-25-20(2,3)21(4,5)26-22;1-11-2-4-12(5-3-11)9-18-10-17-14-8-13(16)6-7-15(14)18;1-10-2-4-11(5-3-10)9-16-13-7-6-12(15)8-14(13)17(18)19;1-10-2-4-11(5-3-10)9-17-14-7-6-12(15)8-13(14)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-2-4-8(6-9)5-3-7;7-4-1-2-5(8)6(3-4)9(10)11;2-1-3/h6-12,14H,13H2,1-5H3;2-8,10H,9H2,1H3;2-8,16H,9H2,1H3;2-8,17H,9,16H2,1H3;1-8H3;2-5H,6,9H2,1H3;1-3H;1H,(H,2,3)
InChIKeyFSMNOVVYZNSBJN-UHFFFAOYSA-N
XLogP21.98
TPSA290.70 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.96
LogP ≤ 521.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-1-nitrobenzene;tert-butyl (3R)-3-(2-amino-5-bromoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(6-bromo-2-methylbenzimidazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 157729211
4-bromo-2-fluoro-1-nitrobenzene;tert-butyl (3S)-3-(2-amino-5-bromoanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(6-bromo-2-methylbenzimidazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 157729212
5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine
CID 158021153
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
4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;methane;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160808083
dipotassium;acetic acid;4-bromo-2-fluoro-1-nitrobenzene;6-bromo-2-methyl-1-propan-2-ylbenzimidazole;5-bromo-2-nitro-N-propan-2-ylaniline;4-bromo-2-N-propan-2-ylbenzene-1,2-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole;hydride;methane;2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;oxido formate;oxolane
CID 161015093
sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide
CID 161174709
sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide
CID 161935680

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158128658) is 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(CN)cc1.Cc1ccc(CNc2ccc(Br)cc2N)cc1.Cc1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1.Cc1ccc(Cn2cnc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1.Cc1ccc(Cn2cnc3cc(Br)ccc32)cc1.O=CO.O=[N+]([O-])c1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is FSMNOVVYZNSBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O2.C15H13BrN2.C14H13BrN2O2.C14H15BrN2.C12H24B2O4.C8H11N.C6H3BrFNO2.CH2O2/c1-15-6-8-16(9-7-15)13-24-14-23-18-12-17(10-11-19(18)24)22-25-20(2,3)21(4,5)26-22;1-11-2-4-12(5-3-11)9-18-10-17-14-8-13(16)6-7-15(14)18;1-10-2-4-11(5-3-10)9-16-13-7-6-12(15)8-14(13)17(18)19;1-10-2-4-11(5-3-10)9-17-14-7-6-12(15)8-13(14)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-2-4-8(6-9)5-3-7;7-4-1-2-5(8)6(3-4)9(10)11;2-1-3/h6-12,14H,13H2,1-5H3;2-8,10H,9H2,1H3;2-8,16H,9H2,1H3;2-8,17H,9,16H2,1H3;1-8H3;2-5H,6,9H2,1H3;1-3H;1H,(H,2,3).
What are the key properties of 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1902.96 g/mol, XLogP of 21.98, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-nitrobenzene;4-bromo-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine;5-bromo-1-[(4-methylphenyl)methyl]benzimidazole;4-bromo-N-[(4-methylphenyl)methyl]-2-nitroaniline;formic acid;(4-methylphenyl)methanamine;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158128658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).