sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol

C78H81Br8Cl9F10N17NaO19S — CID 172941373

IUPACsodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol
SMILESC.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CC(O)C(Cl)(Cl)Cl.CCO.Fc1c(Br)c(Cl)cc2c(Cl)ncnc12.N[N-]O.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.Nc1c(C(=O)O)ccc(Br)c1F.Nc1cccc(Br)c1F.O=C(/C=N/O)Nc1cccc(Br)c1F.O=C1Nc2c(ccc(Br)c2F)C1=O.O=S(Cl)Cl.O=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(Cl)cc12.[2H]CF.[2H]CF.[H]/N=C/N.[Na+]
InChIInChI=1S/C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C3H5Cl3O.C2H4O2.C2H6O.2CH3F.CH4N2.CH4.Cl2OS.H3N2O.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(10)1-3-7(6(5)12)13-2-14-8(3)11;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;9-4-2-1-3-6(5(4)10)11-8(13)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;1-2(7)3(4,5)6;1-2(3)4;1-2-3;2*1-2;2-1-3;;1-4(2)3;1-2-3;/h10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);1-3H;1-3H,9H2;2,7H,1H3;1H3,(H,3,4);3H,2H2,1H3;2*1H3;1H,(H3,2,3);1H4;;3H,1H2;/q;;;;;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;;;;;/i;;;;;;;;;;;;2*1D;;;;;
InChIKeyQYPUPBREYHDYQZ-IWVUWSFISA-N
MW2765.96 g/mol
LogP20.77
Rot. Bonds5

About sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol

sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol (PubChem CID 172941373) has the molecular formula C78H81Br8Cl9F10N17NaO19S and a molecular weight of 2765.96 g/mol. Its IUPAC name is sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol.

Molecular Properties

Compound Namesodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol
PubChem CID172941373
Molecular FormulaC78H81Br8Cl9F10N17NaO19S
Molecular Weight2765.96 g/mol
Exact Mass2752.61
IUPAC Namesodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol
SMILESC.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CC(O)C(Cl)(Cl)Cl.CCO.Fc1c(Br)c(Cl)cc2c(Cl)ncnc12.N[N-]O.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.Nc1c(C(=O)O)ccc(Br)c1F.Nc1cccc(Br)c1F.O=C(/C=N/O)Nc1cccc(Br)c1F.O=C1Nc2c(ccc(Br)c2F)C1=O.O=S(Cl)Cl.O=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(Cl)cc12.[2H]CF.[2H]CF.[H]/N=C/N.[Na+]
InChIInChI=1S/C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C3H5Cl3O.C2H4O2.C2H6O.2CH3F.CH4N2.CH4.Cl2OS.H3N2O.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(10)1-3-7(6(5)12)13-2-14-8(3)11;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;9-4-2-1-3-6(5(4)10)11-8(13)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;1-2(7)3(4,5)6;1-2(3)4;1-2-3;2*1-2;2-1-3;;1-4(2)3;1-2-3;/h10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);1-3H;1-3H,9H2;2,7H,1H3;1H3,(H,3,4);3H,2H2,1H3;2*1H3;1H,(H3,2,3);1H4;;3H,1H2;/q;;;;;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;;;;;/i;;;;;;;;;;;;2*1D;;;;;
InChIKeyQYPUPBREYHDYQZ-IWVUWSFISA-N
XLogP20.77
TPSA621.81 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds5
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002765.96
LogP ≤ 520.77
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol?
The IUPAC name of sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol (CID 172941373) is sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol.
What is the SMILES notation for sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol?
The canonical SMILES for sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol is C.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CC(O)C(Cl)(Cl)Cl.CCO.Fc1c(Br)c(Cl)cc2c(Cl)ncnc12.N[N-]O.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.Nc1c(C(=O)O)ccc(Br)c1F.Nc1cccc(Br)c1F.O=C(/C=N/O)Nc1cccc(Br)c1F.O=C1Nc2c(ccc(Br)c2F)C1=O.O=S(Cl)Cl.O=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(Cl)cc12.[2H]CF.[2H]CF.[H]/N=C/N.[Na+].
What is the InChIKey of sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol?
The InChIKey is QYPUPBREYHDYQZ-IWVUWSFISA-N. The full InChI is InChI=1S/C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C3H5Cl3O.C2H4O2.C2H6O.2CH3F.CH4N2.CH4.Cl2OS.H3N2O.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(10)1-3-7(6(5)12)13-2-14-8(3)11;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;9-4-2-1-3-6(5(4)10)11-8(13)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;1-2(7)3(4,5)6;1-2(3)4;1-2-3;2*1-2;2-1-3;;1-4(2)3;1-2-3;/h10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);1-3H;1-3H,9H2;2,7H,1H3;1H3,(H,3,4);3H,2H2,1H3;2*1H3;1H,(H3,2,3);1H4;;3H,1H2;/q;;;;;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;;;;;/i;;;;;;;;;;;;2*1D;;;;;.
What are the key properties of sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol?
sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol has a molecular weight of 2765.96 g/mol, XLogP of 20.77, 5 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;thionyl dichloride;1,1,1-trichloropropan-2-ol is sourced from PubChem (CID 172941373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).