3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane

C90H125B3Br4Cl6F7N13O26SSn — CID 163997156

IUPAC3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane
SMILESCC(N)CC(=O)O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)CC(C)N.COC(=O)CC(C)Nc1cc(Br)cc(F)c1N.COC(=O)CC(C)Nc1cc(Br)cc(F)c1[N+](=O)[O-].COC(=O)CC(C)n1c(C)nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21.COC(=O)CC(C)n1c(C)nc2c(F)cc(Br)cc21.COC(C)(OC)OC.Cl[Sn]Cl.Fc1cnc(Cl)nc1Cl.O=S(Cl)Cl.O=[N+]([O-])c1c(F)cc(Br)cc1F
InChIInChI=1S/C19H26BFN2O4.C13H14BrFN2O2.C12H24B2O4.C11H12BrFN2O4.C11H14BrFN2O2.C6H2BrF2NO2.C5H11NO2.C5H12O3.C4HCl2FN2.C4H9NO2.Cl2OS.2ClH.Sn/c1-11(8-16(24)25-7)23-12(2)22-17-14(21)9-13(10-15(17)23)20-26-18(3,4)19(5,6)27-20;1-7(4-12(18)19-3)17-8(2)16-13-10(15)5-9(14)6-11(13)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(3-10(16)19-2)14-9-5-7(12)4-8(13)11(9)15(17)18;1-6(3-10(16)17-2)15-9-5-7(12)4-8(13)11(9)14;7-3-1-4(8)6(10(11)12)5(9)2-3;1-4(6)3-5(7)8-2;1-5(6-2,7-3)8-4;5-3-2(7)1-8-4(6)9-3;1-3(5)2-4(6)7;1-4(2)3;;;/h9-11H,8H2,1-7H3;5-7H,4H2,1-3H3;1-8H3;4-6,14H,3H2,1-2H3;4-6,15H,3,14H2,1-2H3;1-2H;4H,3,6H2,1-2H3;1-4H3;1H;3H,2,5H2,1H3,(H,6,7);;2*1H;/q;;;;;;;;;;;;;+2/p-2
InChIKeyUFSFXFVUSWHXNF-UHFFFAOYSA-L
MW2653.59 g/mol
LogP20.82
Rot. Bonds25

About 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane

3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane (PubChem CID 163997156) has the molecular formula C90H125B3Br4Cl6F7N13O26SSn and a molecular weight of 2653.59 g/mol. Its IUPAC name is 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane.

Molecular Properties

Compound Name3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane
PubChem CID163997156
Molecular FormulaC90H125B3Br4Cl6F7N13O26SSn
Molecular Weight2653.59 g/mol
Exact Mass2647.26
IUPAC Name3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane
SMILESCC(N)CC(=O)O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)CC(C)N.COC(=O)CC(C)Nc1cc(Br)cc(F)c1N.COC(=O)CC(C)Nc1cc(Br)cc(F)c1[N+](=O)[O-].COC(=O)CC(C)n1c(C)nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21.COC(=O)CC(C)n1c(C)nc2c(F)cc(Br)cc21.COC(C)(OC)OC.Cl[Sn]Cl.Fc1cnc(Cl)nc1Cl.O=S(Cl)Cl.O=[N+]([O-])c1c(F)cc(Br)cc1F
InChIInChI=1S/C19H26BFN2O4.C13H14BrFN2O2.C12H24B2O4.C11H12BrFN2O4.C11H14BrFN2O2.C6H2BrF2NO2.C5H11NO2.C5H12O3.C4HCl2FN2.C4H9NO2.Cl2OS.2ClH.Sn/c1-11(8-16(24)25-7)23-12(2)22-17-14(21)9-13(10-15(17)23)20-26-18(3,4)19(5,6)27-20;1-7(4-12(18)19-3)17-8(2)16-13-10(15)5-9(14)6-11(13)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(3-10(16)19-2)14-9-5-7(12)4-8(13)11(9)15(17)18;1-6(3-10(16)17-2)15-9-5-7(12)4-8(13)11(9)14;7-3-1-4(8)6(10(11)12)5(9)2-3;1-4(6)3-5(7)8-2;1-5(6-2,7-3)8-4;5-3-2(7)1-8-4(6)9-3;1-3(5)2-4(6)7;1-4(2)3;;;/h9-11H,8H2,1-7H3;5-7H,4H2,1-3H3;1-8H3;4-6,14H,3H2,1-2H3;4-6,15H,3,14H2,1-2H3;1-2H;4H,3,6H2,1-2H3;1-4H3;1H;3H,2,5H2,1H3,(H,6,7);;2*1H;/q;;;;;;;;;;;;;+2/p-2
InChIKeyUFSFXFVUSWHXNF-UHFFFAOYSA-L
XLogP20.82
TPSA518.76 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002653.59
LogP ≤ 520.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane?
The IUPAC name of 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane (CID 163997156) is 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane.
What is the SMILES notation for 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane?
The canonical SMILES for 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane is CC(N)CC(=O)O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)CC(C)N.COC(=O)CC(C)Nc1cc(Br)cc(F)c1N.COC(=O)CC(C)Nc1cc(Br)cc(F)c1[N+](=O)[O-].COC(=O)CC(C)n1c(C)nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21.COC(=O)CC(C)n1c(C)nc2c(F)cc(Br)cc21.COC(C)(OC)OC.Cl[Sn]Cl.Fc1cnc(Cl)nc1Cl.O=S(Cl)Cl.O=[N+]([O-])c1c(F)cc(Br)cc1F.
What is the InChIKey of 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane?
The InChIKey is UFSFXFVUSWHXNF-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H26BFN2O4.C13H14BrFN2O2.C12H24B2O4.C11H12BrFN2O4.C11H14BrFN2O2.C6H2BrF2NO2.C5H11NO2.C5H12O3.C4HCl2FN2.C4H9NO2.Cl2OS.2ClH.Sn/c1-11(8-16(24)25-7)23-12(2)22-17-14(21)9-13(10-15(17)23)20-26-18(3,4)19(5,6)27-20;1-7(4-12(18)19-3)17-8(2)16-13-10(15)5-9(14)6-11(13)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(3-10(16)19-2)14-9-5-7(12)4-8(13)11(9)15(17)18;1-6(3-10(16)17-2)15-9-5-7(12)4-8(13)11(9)14;7-3-1-4(8)6(10(11)12)5(9)2-3;1-4(6)3-5(7)8-2;1-5(6-2,7-3)8-4;5-3-2(7)1-8-4(6)9-3;1-3(5)2-4(6)7;1-4(2)3;;;/h9-11H,8H2,1-7H3;5-7H,4H2,1-3H3;1-8H3;4-6,14H,3H2,1-2H3;4-6,15H,3,14H2,1-2H3;1-2H;4H,3,6H2,1-2H3;1-4H3;1H;3H,2,5H2,1H3,(H,6,7);;2*1H;/q;;;;;;;;;;;;;+2/p-2.
What are the key properties of 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane?
3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane has a molecular weight of 2653.59 g/mol, XLogP of 20.82, 25 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutanoic acid;5-bromo-1,3-difluoro-2-nitrobenzene;2,4-dichloro-5-fluoropyrimidine;dichlorotin;methyl 3-(2-amino-5-bromo-3-fluoroanilino)butanoate;methyl 3-aminobutanoate;methyl 3-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)butanoate;methyl 3-(5-bromo-3-fluoro-2-nitroanilino)butanoate;methyl 3-[4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]butanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;1,1,1-trimethoxyethane is sourced from PubChem (CID 163997156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).