3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid

C102H105BBr7Cl6F8N11O24 — CID 159733426

About 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid

3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid (PubChem CID 159733426) has the molecular formula C102H105BBr7Cl6F8N11O24 and a molecular weight of 2803.86 g/mol. Its IUPAC name is 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid.

Molecular Properties

• Compound Name: 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid
• PubChem CID: 159733426
• Molecular Formula: C102H105BBr7Cl6F8N11O24
• Molecular Weight: 2803.86 g/mol
• Exact Mass: 2792.97
• IUPAC Name: 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.CC=C(C(=O)OCC)C(=O)OCC.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.COc1cccc(F)c1B(O)O.Nc1ccc(Cl)c(Br)c1F.Nc1cccc(Br)c1F.O=[N+]([O-])c1cccc(Br)c1F
• InChI: InChI=1S/C21H24BrClFN3O4.C14H14BrClFNO4.C12H7BrCl2FNO2.C12H8BrClFNO3.C9H18N2O2.C9H14O4.C7H8BFO3.C6H4BrClFN.C6H3BrFNO2.C6H5BrFN/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;1-3-21-13(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;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-7(8(10)12-5-2)9(11)13-6-3;1-12-6-4-2-3-5(9)7(6)8(10)11;7-5-3(8)1-2-4(10)6(5)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8/h10-11H,5-9H2,1-4H3;5-7,18H,3-4H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,16,17);10H,4-7H2,1-3H3;4H,5-6H2,1-3H3;2-4,10-11H,1H3;1-2H,10H2;1-3H;1-3H,9H2
• InChIKey: NBNIVTLTVZPOPE-UHFFFAOYSA-N
• XLogP: 25.46
• TPSA: 473.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2803.86
LogP ≤ 5	25.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid?

The IUPAC name of 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid (CID 159733426) is 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid.

What is the SMILES notation for 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid?

The canonical SMILES for 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid is CC(C)(C)OC(=O)N1CCNCC1.CC=C(C(=O)OCC)C(=O)OCC.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.COc1cccc(F)c1B(O)O.Nc1ccc(Cl)c(Br)c1F.Nc1cccc(Br)c1F.O=[N+]([O-])c1cccc(Br)c1F.

What is the InChIKey of 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid?

The InChIKey is NBNIVTLTVZPOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClFN3O4.C14H14BrClFNO4.C12H7BrCl2FNO2.C12H8BrClFNO3.C9H18N2O2.C9H14O4.C7H8BFO3.C6H4BrClFN.C6H3BrFNO2.C6H5BrFN/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;1-3-21-13(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;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-7(8(10)12-5-2)9(11)13-6-3;1-12-6-4-2-3-5(9)7(6)8(10)11;7-5-3(8)1-2-4(10)6(5)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8/h10-11H,5-9H2,1-4H3;5-7,18H,3-4H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,16,17);10H,4-7H2,1-3H3;4H,5-6H2,1-3H3;2-4,10-11H,1H3;1-2H,10H2;1-3H;1-3H,9H2.

What are the key properties of 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid?

3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid has a molecular weight of 2803.86 g/mol, XLogP of 25.46, 20 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;tert-butyl piperazine-1-carboxylate;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;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;(2-fluoro-6-methoxyphenyl)boronic acid is sourced from PubChem (CID 159733426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).