lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide

C125H144Br7Cl10F9LiN13O27P- — CID 176536589

About lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide

lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide (PubChem CID 176536589) has the molecular formula C125H144Br7Cl10F9LiN13O27P- and a molecular weight of 3385.36 g/mol. Its IUPAC name is lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide.

Molecular Properties

• Compound Name: lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide
• PubChem CID: 176536589
• Molecular Formula: C125H144Br7Cl10F9LiN13O27P-
• Molecular Weight: 3385.36 g/mol
• Exact Mass: 3372.13
• IUPAC Name: lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide
• SMILES: C.C.C.C/C=C(\CC)C(=O)OCC.CC(C)(C)OC(=O)N1CCN(c2c(C(=O)O)cnc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(=CNc1ccc(Cl)c(Br)c1F)C(=O)OCC.CCOC(=O)c1c[nH]c2c(F)c(Br)c(Cl)cc2c1=O.CCOC(=O)c1cnc2c(F)c(Br)c(Cl)cc2c1Cl.CCOC(=O)c1cnc2c(F)c(Br)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1.Nc1ccc(Cl)c(Br)c1F.Nc1cccc(Br)c1F.O=C=O.O=P(Cl)(Cl)Cl.[2H]CF.[2H]CF.[Li+].[OH-].[OH-].c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C21H24BrClFN3O4.C19H20BrClFN3O4.C14H14BrClFNO4.C12H7BrCl2FNO2.C12H8BrClFNO3.C12H10O.C9H18N2O2.C8H14O2.C6H4BrClFN.C6H5BrFN.2CH3F.CO2.3CH4.Cl3OP.Li.2H2O/c1-5-30-19(28)13-11-25-17-12(10-14(23)15(22)16(17)24)18(13)26-6-8-27(9-7-26)20(29)31-21(2,3)4;1-19(2,3)29-18(28)25-6-4-24(5-7-25)16-10-8-12(21)13(20)14(22)15(10)23-9-11(16)17(26)27;1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(16)11(15)12(10)17;1-2-19-12(18)6-4-17-11-5(9(6)15)3-7(14)8(13)10(11)16;1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(14)8(13)9(10)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-7(5-2)8(9)10-6-3;7-5-3(8)1-2-4(10)6(5)9;7-4-2-1-3-5(9)6(4)8;2*1-2;2-1-3;;;;1-5(2,3)4;;;/h10-11H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H,26,27);5-7,18H,3-4H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,16,17);1-10H;10H,4-7H2,1-3H3;4H,5-6H2,1-3H3;1-2H,10H2;1-3H,9H2;2*1H3;;3*1H4;;;2*1H2/q;;;;;;;;;;;;;;;;;+1;;/p-2/b;;;;;;;7-4+;;;;;;;;;;;;/i;;;;;;;;;;2*1D
• InChIKey: UWMZUIAPGJCRDP-KZBILRKCSA-L
• XLogP: 34.28
• TPSA: 558.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3385.36
LogP ≤ 5	34.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide?

The IUPAC name of lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide (CID 176536589) is lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide.

What is the SMILES notation for lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide?

The canonical SMILES for lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide is C.C.C.C/C=C(\CC)C(=O)OCC.CC(C)(C)OC(=O)N1CCN(c2c(C(=O)O)cnc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(=CNc1ccc(Cl)c(Br)c1F)C(=O)OCC.CCOC(=O)c1c[nH]c2c(F)c(Br)c(Cl)cc2c1=O.CCOC(=O)c1cnc2c(F)c(Br)c(Cl)cc2c1Cl.CCOC(=O)c1cnc2c(F)c(Br)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1.Nc1ccc(Cl)c(Br)c1F.Nc1cccc(Br)c1F.O=C=O.O=P(Cl)(Cl)Cl.[2H]CF.[2H]CF.[Li+].[OH-].[OH-].c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide?

The InChIKey is UWMZUIAPGJCRDP-KZBILRKCSA-L. The full InChI is InChI=1S/C21H24BrClFN3O4.C19H20BrClFN3O4.C14H14BrClFNO4.C12H7BrCl2FNO2.C12H8BrClFNO3.C12H10O.C9H18N2O2.C8H14O2.C6H4BrClFN.C6H5BrFN.2CH3F.CO2.3CH4.Cl3OP.Li.2H2O/c1-5-30-19(28)13-11-25-17-12(10-14(23)15(22)16(17)24)18(13)26-6-8-27(9-7-26)20(29)31-21(2,3)4;1-19(2,3)29-18(28)25-6-4-24(5-7-25)16-10-8-12(21)13(20)14(22)15(10)23-9-11(16)17(26)27;1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(16)11(15)12(10)17;1-2-19-12(18)6-4-17-11-5(9(6)15)3-7(14)8(13)10(11)16;1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(14)8(13)9(10)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-7(5-2)8(9)10-6-3;7-5-3(8)1-2-4(10)6(5)9;7-4-2-1-3-5(9)6(4)8;2*1-2;2-1-3;;;;1-5(2,3)4;;;/h10-11H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H,26,27);5-7,18H,3-4H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,16,17);1-10H;10H,4-7H2,1-3H3;4H,5-6H2,1-3H3;1-2H,10H2;1-3H,9H2;2*1H3;;3*1H4;;;2*1H2/q;;;;;;;;;;;;;;;;;+1;;/p-2/b;;;;;;;7-4+;;;;;;;;;;;;/i;;;;;;;;;;2*1D;;;;;;;;.

What are the key properties of lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide?

lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide has a molecular weight of 3385.36 g/mol, XLogP of 34.28, 20 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-bromo-4-chloro-2-fluoroaniline;7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;3-bromo-2-fluoroaniline;tert-butyl piperazine-1-carboxylate;carbon dioxide;deuterio(fluoro)methane;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;ethyl 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl (E)-2-ethylbut-2-enoate;methane;phenoxybenzene;phosphoryl trichloride;dihydroxide is sourced from PubChem (CID 176536589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).