7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane

C116H112B2Br5Cl6F19N20O16 — CID 159075189

About 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane

7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane (PubChem CID 159075189) has the molecular formula C116H112B2Br5Cl6F19N20O16 and a molecular weight of 3037.12 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
• PubChem CID: 159075189
• Molecular Formula: C116H112B2Br5Cl6F19N20O16
• Molecular Weight: 3037.12 g/mol
• Exact Mass: 3028.25
• IUPAC Name: 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
• SMILES: BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(C(F)(F)F)c23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c(Cl)c(C(F)(F)F)c23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(C(F)(F)F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.COc1cccc(F)c1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(C(F)(F)F)c1Cl.COc1cccc(F)c1B(O)O.O=c1[nH]cnc2cc(Br)c(Cl)c(C(F)(F)F)c12
• InChI: InChI=1S/C25H25ClF4N4O3.C23H19ClF4N4O2.C22H17ClF4N4O2.C18H19BrClF3N4O2.C9H3BrClF3N2O.C9H18N2O2.C7H8BFO3.C3H3ClO.BBr3/c1-24(2,3)37-23(35)34-10-8-33(9-11-34)22-19-16(31-13-32-22)12-14(21(26)20(19)25(28,29)30)18-15(27)6-5-7-17(18)36-4;1-3-17(33)31-7-9-32(10-8-31)22-19-15(29-12-30-22)11-13(21(24)20(19)23(26,27)28)18-14(25)5-4-6-16(18)34-2;1-2-16(33)30-6-8-31(9-7-30)21-18-14(28-11-29-21)10-12(20(23)19(18)22(25,26)27)17-13(24)4-3-5-15(17)32;1-17(2,3)29-16(28)27-6-4-26(5-7-27)15-12-11(24-9-25-15)8-10(19)14(20)13(12)18(21,22)23;10-3-1-4-5(8(17)16-2-15-4)6(7(3)11)9(12,13)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-3(4)5;2-1(3)4/h5-7,12-13H,8-11H2,1-4H3;3-6,11-12H,1,7-10H2,2H3;2-5,10-11,32H,1,6-9H2;8-9H,4-7H2,1-3H3;1-2H,(H,15,16,17);10H,4-7H2,1-3H3;2-4,10-11H,1H3;2H,1H2
• InChIKey: KADWHQPQVLZFQN-UHFFFAOYSA-N
• XLogP: 27.69
• TPSA: 408.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3037.12
LogP ≤ 5	27.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?

The IUPAC name of 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane (CID 159075189) is 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane.

What is the SMILES notation for 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?

The canonical SMILES for 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane is BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(C(F)(F)F)c23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c(Cl)c(C(F)(F)F)c23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(C(F)(F)F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.COc1cccc(F)c1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(C(F)(F)F)c1Cl.COc1cccc(F)c1B(O)O.O=c1[nH]cnc2cc(Br)c(Cl)c(C(F)(F)F)c12.

What is the InChIKey of 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?

The InChIKey is KADWHQPQVLZFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N4O3.C23H19ClF4N4O2.C22H17ClF4N4O2.C18H19BrClF3N4O2.C9H3BrClF3N2O.C9H18N2O2.C7H8BFO3.C3H3ClO.BBr3/c1-24(2,3)37-23(35)34-10-8-33(9-11-34)22-19-16(31-13-32-22)12-14(21(26)20(19)25(28,29)30)18-15(27)6-5-7-17(18)36-4;1-3-17(33)31-7-9-32(10-8-31)22-19-15(29-12-30-22)11-13(21(24)20(19)23(26,27)28)18-14(25)5-4-6-16(18)34-2;1-2-16(33)30-6-8-31(9-7-30)21-18-14(28-11-29-21)10-12(20(23)19(18)22(25,26)27)17-13(24)4-3-5-15(17)32;1-17(2,3)29-16(28)27-6-4-26(5-7-27)15-12-11(24-9-25-15)8-10(19)14(20)13(12)18(21,22)23;10-3-1-4-5(8(17)16-2-15-4)6(7(3)11)9(12,13)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-3(4)5;2-1(3)4/h5-7,12-13H,8-11H2,1-4H3;3-6,11-12H,1,7-10H2,2H3;2-5,10-11,32H,1,6-9H2;8-9H,4-7H2,1-3H3;1-2H,(H,15,16,17);10H,4-7H2,1-3H3;2-4,10-11H,1H3;2H,1H2;.

What are the key properties of 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?

7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane has a molecular weight of 3037.12 g/mol, XLogP of 27.69, 14 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane is sourced from PubChem (CID 159075189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).