acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid

C71H59Br8ClF16N14O18S — CID 172939706

IUPACacetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCO.Fc1cc2c(Cl)ncnc2c(F)c1Br.Fc1cccc(F)c1Br.Nc1c(C(=O)O)cc(F)c(Br)c1F.Nc1ccc(F)c(Br)c1F.O=C(/C=N/O)Nc1ccc(F)c(Br)c1F.O=C1Nc2c(cc(F)c(Br)c2F)C1=O.O=S(=O)(O)O.O=[N+]([O-])c1ccc(F)c(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(F)cc12.[H]/N=C/N
InChIInChI=1S/C9H18N2O2.C8H2BrClF2N2.C8H5BrF2N2O2.C8H3BrF2N2O.C8H2BrF2NO2.C7H4BrF2NO2.C6H2BrF2NO2.C6H4BrF2N.C6H3BrF2.C2H4O2.C2H6O.CH4N2.H2O4S/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(11)1-3-7(6(5)12)13-2-14-8(3)10;9-7-4(10)1-2-5(8(7)11)13-6(14)3-12-15;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-4-3(10)1-2-6(5(4)11)12-8(14)7(2)13;8-4-3(9)1-2(7(12)13)6(11)5(4)10;7-5-3(8)1-2-4(6(5)9)10(11)12;7-5-3(8)1-2-4(10)6(5)9;7-6-4(8)2-1-3-5(6)9;1-2(3)4;1-2-3;2-1-3;1-5(2,3)4/h10H,4-7H2,1-3H3;1-2H;1-3,15H,(H,13,14);1-2H,(H,12,13,14);1H,(H,12,13,14);1H,11H2,(H,12,13);1-2H;1-2H,10H2;1-3H;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);(H2,1,2,3,4)/b;;12-3+;;;;;;;;;;
InChIKeyNSNAKWCOLLRLOY-XYENHMDOSA-N
MW2407.05 g/mol
LogP18.77
Rot. Bonds4

About acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid

acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid (PubChem CID 172939706) has the molecular formula C71H59Br8ClF16N14O18S and a molecular weight of 2407.05 g/mol. Its IUPAC name is acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid.

Molecular Properties

Compound Nameacetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid
PubChem CID172939706
Molecular FormulaC71H59Br8ClF16N14O18S
Molecular Weight2407.05 g/mol
Exact Mass2397.68
IUPAC Nameacetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCO.Fc1cc2c(Cl)ncnc2c(F)c1Br.Fc1cccc(F)c1Br.Nc1c(C(=O)O)cc(F)c(Br)c1F.Nc1ccc(F)c(Br)c1F.O=C(/C=N/O)Nc1ccc(F)c(Br)c1F.O=C1Nc2c(cc(F)c(Br)c2F)C1=O.O=S(=O)(O)O.O=[N+]([O-])c1ccc(F)c(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(F)cc12.[H]/N=C/N
InChIInChI=1S/C9H18N2O2.C8H2BrClF2N2.C8H5BrF2N2O2.C8H3BrF2N2O.C8H2BrF2NO2.C7H4BrF2NO2.C6H2BrF2NO2.C6H4BrF2N.C6H3BrF2.C2H4O2.C2H6O.CH4N2.H2O4S/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(11)1-3-7(6(5)12)13-2-14-8(3)10;9-7-4(10)1-2-5(8(7)11)13-6(14)3-12-15;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-4-3(10)1-2-6(5(4)11)12-8(14)7(2)13;8-4-3(9)1-2(7(12)13)6(11)5(4)10;7-5-3(8)1-2-4(6(5)9)10(11)12;7-5-3(8)1-2-4(10)6(5)9;7-6-4(8)2-1-3-5(6)9;1-2(3)4;1-2-3;2-1-3;1-5(2,3)4/h10H,4-7H2,1-3H3;1-2H;1-3,15H,(H,13,14);1-2H,(H,12,13,14);1H,(H,12,13,14);1H,11H2,(H,12,13);1-2H;1-2H,10H2;1-3H;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);(H2,1,2,3,4)/b;;12-3+;;;;;;;;;;
InChIKeyNSNAKWCOLLRLOY-XYENHMDOSA-N
XLogP18.77
TPSA535.44 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002407.05
LogP ≤ 518.77
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid?
The IUPAC name of acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid (CID 172939706) is acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid.
What is the SMILES notation for acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid?
The canonical SMILES for acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid is CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCO.Fc1cc2c(Cl)ncnc2c(F)c1Br.Fc1cccc(F)c1Br.Nc1c(C(=O)O)cc(F)c(Br)c1F.Nc1ccc(F)c(Br)c1F.O=C(/C=N/O)Nc1ccc(F)c(Br)c1F.O=C1Nc2c(cc(F)c(Br)c2F)C1=O.O=S(=O)(O)O.O=[N+]([O-])c1ccc(F)c(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(F)cc12.[H]/N=C/N.
What is the InChIKey of acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid?
The InChIKey is NSNAKWCOLLRLOY-XYENHMDOSA-N. The full InChI is InChI=1S/C9H18N2O2.C8H2BrClF2N2.C8H5BrF2N2O2.C8H3BrF2N2O.C8H2BrF2NO2.C7H4BrF2NO2.C6H2BrF2NO2.C6H4BrF2N.C6H3BrF2.C2H4O2.C2H6O.CH4N2.H2O4S/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(11)1-3-7(6(5)12)13-2-14-8(3)10;9-7-4(10)1-2-5(8(7)11)13-6(14)3-12-15;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-4-3(10)1-2-6(5(4)11)12-8(14)7(2)13;8-4-3(9)1-2(7(12)13)6(11)5(4)10;7-5-3(8)1-2-4(6(5)9)10(11)12;7-5-3(8)1-2-4(10)6(5)9;7-6-4(8)2-1-3-5(6)9;1-2(3)4;1-2-3;2-1-3;1-5(2,3)4/h10H,4-7H2,1-3H3;1-2H;1-3,15H,(H,13,14);1-2H,(H,12,13,14);1H,(H,12,13,14);1H,11H2,(H,12,13);1-2H;1-2H,10H2;1-3H;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);(H2,1,2,3,4)/b;;12-3+;;;;;;;;;;.
What are the key properties of acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid?
acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid has a molecular weight of 2407.05 g/mol, XLogP of 18.77, 4 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-4-bromo-3,5-difluorobenzoic acid;7-bromo-4-chloro-6,8-difluoroquinazoline;3-bromo-2,4-difluoroaniline;2-bromo-1,3-difluorobenzene;6-bromo-5,7-difluoro-1H-indole-2,3-dione;2-bromo-1,3-difluoro-4-nitrobenzene;(2E)-N-(3-bromo-2,4-difluorophenyl)-2-hydroxyiminoacetamide;7-bromo-6,8-difluoro-3H-quinazolin-4-one;tert-butyl piperazine-1-carboxylate;ethanol;methanimidamide;sulfuric acid is sourced from PubChem (CID 172939706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).