acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane

C110H119B2Br6Cl6F18N19O20 — CID 159716704

About acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane

acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane (PubChem CID 159716704) has the molecular formula C110H119B2Br6Cl6F18N19O20 and a molecular weight of 3083.00 g/mol. Its IUPAC name is acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane.

Molecular Properties

• Compound Name: acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane
• PubChem CID: 159716704
• Molecular Formula: C110H119B2Br6Cl6F18N19O20
• Molecular Weight: 3083.00 g/mol
• Exact Mass: 3073.20
• IUPAC Name: acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;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.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(C(F)(F)F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOCCO.COC(=O)c1c(N)cc(Br)c(Cl)c1C(F)(F)F.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.[H]/N=C/N
• InChI: InChI=1S/C25H25ClF4N4O3.C23H19ClF4N4O2.C18H19BrClF3N4O2.C9H3BrClF3N2O.C9H6BrClF3NO2.C9H18N2O2.C7H8BFO3.C4H10O2.C3H3ClO.C2H4O2.CH4N2.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;1-17(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;1-17-8(16)5-4(15)2-3(10)7(11)6(5)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;1-2-6-4-3-5;1-2-3(4)5;1-2(3)4;2-1-3;2-1(3)4/h5-7,12-13H,8-11H2,1-4H3;3-6,11-12H,1,7-10H2,2H3;8-9H,4-7H2,1-3H3;1-2H,(H,15,16,17);2H,15H2,1H3;10H,4-7H2,1-3H3;2-4,10-11H,1H3;5H,2-4H2,1H3;2H,1H2;1H3,(H,3,4);1H,(H3,2,3)
• InChIKey: MUMCZRHGPKBUSS-UHFFFAOYSA-N
• XLogP: 26.19
• TPSA: 507.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3083.00
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane?

The IUPAC name of acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane (CID 159716704) is acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane.

What is the SMILES notation for acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane?

The canonical SMILES for acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;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.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(C(F)(F)F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOCCO.COC(=O)c1c(N)cc(Br)c(Cl)c1C(F)(F)F.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.[H]/N=C/N.

What is the InChIKey of acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane?

The InChIKey is MUMCZRHGPKBUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N4O3.C23H19ClF4N4O2.C18H19BrClF3N4O2.C9H3BrClF3N2O.C9H6BrClF3NO2.C9H18N2O2.C7H8BFO3.C4H10O2.C3H3ClO.C2H4O2.CH4N2.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;1-17(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;1-17-8(16)5-4(15)2-3(10)7(11)6(5)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;1-2-6-4-3-5;1-2-3(4)5;1-2(3)4;2-1-3;2-1(3)4/h5-7,12-13H,8-11H2,1-4H3;3-6,11-12H,1,7-10H2,2H3;8-9H,4-7H2,1-3H3;1-2H,(H,15,16,17);2H,15H2,1H3;10H,4-7H2,1-3H3;2-4,10-11H,1H3;5H,2-4H2,1H3;2H,1H2;1H3,(H,3,4);1H,(H3,2,3);.

What are the key properties of acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane?

acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane has a molecular weight of 3083.00 g/mol, XLogP of 26.19, 15 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;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-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane is sourced from PubChem (CID 159716704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).