2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide

C99H94BBr3Cl6F23N17O16 — CID 158233152

About 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide (PubChem CID 158233152) has the molecular formula C99H94BBr3Cl6F23N17O16 and a molecular weight of 2678.14 g/mol. Its IUPAC name is 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide
• PubChem CID: 158233152
• Molecular Formula: C99H94BBr3Cl6F23N17O16
• Molecular Weight: 2678.14 g/mol
• Exact Mass: 2671.25
• IUPAC Name: 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide
• SMILES: C.C=CC(=O)Cl.CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.NC(=O)C(F)(F)F.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.O=c1[nH]c(C(F)(F)F)nc2c(F)c(Br)c(Cl)cc12.OB(O)c1c(O)cccc1F.Oc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(C(F)(F)F)nc2c1F
• InChI: InChI=1S/C24H22ClF5N4O3.C20H15ClF5N3O.C18H18BrClF4N4O2.C9H2BrClF4N2O.C9H18N2O2.C7H4BrClFNO2.C6H6BFO3.C3H3ClO.C2H2F3NO.CH4/c1-23(2,3)37-22(36)34-9-7-33(8-10-34)20-12-11-13(25)16(17-14(26)5-4-6-15(17)35)18(27)19(12)31-21(32-20)24(28,29)30;21-11-9-10-17(16(23)14(11)15-12(22)5-4-6-13(15)30)27-19(20(24,25)26)28-18(10)29-7-2-1-3-8-29;1-17(2,3)30-16(29)28-6-4-27(5-7-28)14-9-8-10(20)11(19)12(21)13(9)25-15(26-14)18(22,23)24;10-4-3(11)1-2-6(5(4)12)16-8(9(13,14)15)17-7(2)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3-5(9)6(4)7(10)11;1-2-3(4)5;3-2(4,5)1(6)7;/h4-6,11,35H,7-10H2,1-3H3;4-6,9,30H,1-3,7-8H2;8H,4-7H2,1-3H3;1H,(H,16,17,18);10H,4-7H2,1-3H3;1H,11H2,(H,12,13);1-3,9-11H;2H,1H2;(H2,6,7);1H4
• InChIKey: GEQAHGKGUKYFKP-UHFFFAOYSA-N
• XLogP: 24.88
• TPSA: 458.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 8
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2678.14
LogP ≤ 5	24.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide?

The IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide (CID 158233152) is 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide.

What is the SMILES notation for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide?

The canonical SMILES for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide is C.C=CC(=O)Cl.CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.NC(=O)C(F)(F)F.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.O=c1[nH]c(C(F)(F)F)nc2c(F)c(Br)c(Cl)cc12.OB(O)c1c(O)cccc1F.Oc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(C(F)(F)F)nc2c1F.

What is the InChIKey of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide?

The InChIKey is GEQAHGKGUKYFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF5N4O3.C20H15ClF5N3O.C18H18BrClF4N4O2.C9H2BrClF4N2O.C9H18N2O2.C7H4BrClFNO2.C6H6BFO3.C3H3ClO.C2H2F3NO.CH4/c1-23(2,3)37-22(36)34-9-7-33(8-10-34)20-12-11-13(25)16(17-14(26)5-4-6-15(17)35)18(27)19(12)31-21(32-20)24(28,29)30;21-11-9-10-17(16(23)14(11)15-12(22)5-4-6-13(15)30)27-19(20(24,25)26)28-18(10)29-7-2-1-3-8-29;1-17(2,3)30-16(29)28-6-4-27(5-7-28)14-9-8-10(20)11(19)12(21)13(9)25-15(26-14)18(22,23)24;10-4-3(11)1-2-6(5(4)12)16-8(9(13,14)15)17-7(2)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3-5(9)6(4)7(10)11;1-2-3(4)5;3-2(4,5)1(6)7;/h4-6,11,35H,7-10H2,1-3H3;4-6,9,30H,1-3,7-8H2;8H,4-7H2,1-3H3;1H,(H,16,17,18);10H,4-7H2,1-3H3;1H,11H2,(H,12,13);1-3,9-11H;2H,1H2;(H2,6,7);1H4.

What are the key properties of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide?

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide has a molecular weight of 2678.14 g/mol, XLogP of 24.88, 8 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide is sourced from PubChem (CID 158233152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).