lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide

C82H104BBr6Cl4F8LiN14O21 — CID 158633986

About lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide

lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide (PubChem CID 158633986) has the molecular formula C82H104BBr6Cl4F8LiN14O21 and a molecular weight of 2413.79 g/mol. Its IUPAC name is lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide.

Molecular Properties

• Compound Name: lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide
• PubChem CID: 158633986
• Molecular Formula: C82H104BBr6Cl4F8LiN14O21
• Molecular Weight: 2413.79 g/mol
• Exact Mass: 2405.15
• IUPAC Name: lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide
• SMILES: C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.COC(=O)c1c(N)cc(Br)c(Cl)c1F.COC(=O)c1c(N)cc(Br)cc1F.COc1cccc(F)c1B(O)O.Nc1cc(Br)c(Cl)c(F)c1C(=O)O.Nc1cc(Br)cc(F)c1C(=O)O.O=c1[nH]cnc2cc(Br)c(Cl)c(F)c12.[2H]CF.[H]/N=C/N.[Li+].[OH-]
• InChI: InChI=1S/C17H19BrClFN4O2.C9H18N2O2.C8H3BrClFN2O.C8H6BrClFNO2.C8H7BrFNO2.C7H8BFO3.C7H4BrClFNO2.C7H5BrFNO2.C3H8O.C2H4O2.C2H6O.CH3F.CH4N2.2CH4.Li.H2O/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-12-11(21-9-22-15)8-10(18)13(19)14(12)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-3-1-4-5(7(11)6(3)10)8(14)13-2-12-4;1-14-8(13)5-4(12)2-3(9)6(10)7(5)11;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-12-6-4-2-3-5(9)7(6)8(10)11;8-2-1-3(11)4(7(12)13)6(10)5(2)9;8-3-1-4(9)6(7(11)12)5(10)2-3;1-3(2)4;1-2(3)4;1-2-3;1-2;2-1-3;;;;/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,12,13,14);2H,12H2,1H3;2-3H,11H2,1H3;2-4,10-11H,1H3;1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;1H3;1H,(H3,2,3);2*1H4;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;;1D
• InChIKey: DSMFZTNDCXNKMH-OOAXKADTSA-M
• XLogP: 14.73
• TPSA: 584.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 7
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2413.79
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide?

The IUPAC name of lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide (CID 158633986) is lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide.

What is the SMILES notation for lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide?

The canonical SMILES for lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide is C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.COC(=O)c1c(N)cc(Br)c(Cl)c1F.COC(=O)c1c(N)cc(Br)cc1F.COc1cccc(F)c1B(O)O.Nc1cc(Br)c(Cl)c(F)c1C(=O)O.Nc1cc(Br)cc(F)c1C(=O)O.O=c1[nH]cnc2cc(Br)c(Cl)c(F)c12.[2H]CF.[H]/N=C/N.[Li+].[OH-].

What is the InChIKey of lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide?

The InChIKey is DSMFZTNDCXNKMH-OOAXKADTSA-M. The full InChI is InChI=1S/C17H19BrClFN4O2.C9H18N2O2.C8H3BrClFN2O.C8H6BrClFNO2.C8H7BrFNO2.C7H8BFO3.C7H4BrClFNO2.C7H5BrFNO2.C3H8O.C2H4O2.C2H6O.CH3F.CH4N2.2CH4.Li.H2O/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-12-11(21-9-22-15)8-10(18)13(19)14(12)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-3-1-4-5(7(11)6(3)10)8(14)13-2-12-4;1-14-8(13)5-4(12)2-3(9)6(10)7(5)11;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-12-6-4-2-3-5(9)7(6)8(10)11;8-2-1-3(11)4(7(12)13)6(10)5(2)9;8-3-1-4(9)6(7(11)12)5(10)2-3;1-3(2)4;1-2(3)4;1-2-3;1-2;2-1-3;;;;/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,12,13,14);2H,12H2,1H3;2-3H,11H2,1H3;2-4,10-11H,1H3;1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;1H3;1H,(H3,2,3);2*1H4;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;;1D;;;;;.

What are the key properties of lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide?

lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide has a molecular weight of 2413.79 g/mol, XLogP of 14.73, 7 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;2-amino-4-bromo-6-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;hydroxide is sourced from PubChem (CID 158633986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).