4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde

C131H143BBr3F8IN18O14 — CID 161467849

About 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde

4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde (PubChem CID 161467849) has the molecular formula C131H143BBr3F8IN18O14 and a molecular weight of 2723.11 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161467849
• Molecular Formula: C131H143BBr3F8IN18O14
• Molecular Weight: 2723.11 g/mol
• Exact Mass: 2718.76
• IUPAC Name: 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC2(C1)C(=O)N(Cc1ccc(Br)cc1F)c1ccccc12.CC(C)(C)OC(=O)N1CCC2(C1)C(=O)Nc1ccccc12.CI.CN1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12.Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C4(CCNC4)c4ccccc43)c(F)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc(Br)ccc1CBr.O=CC(F)(F)F
• InChI: InChI=1S/C27H29FN4O3.C23H24BrFN2O3.C23H23FN4O.C22H21FN4O.C16H20N2O3.C10H17BN2O2.C7H5Br2F.C2HF3O.CH3I/c1-26(2,3)35-25(34)31-12-11-27(17-31)21-7-5-6-8-23(21)32(24(27)33)16-19-10-9-18(13-22(19)28)20-14-29-30(4)15-20;1-22(2,3)30-21(29)26-11-10-23(14-26)17-6-4-5-7-19(17)27(20(23)28)13-15-8-9-16(24)12-18(15)25;1-26-10-9-23(15-26)19-5-3-4-6-21(19)28(22(23)29)14-17-8-7-16(11-20(17)24)18-12-25-27(2)13-18;1-26-12-17(11-25-26)15-6-7-16(19(23)10-15)13-27-20-5-3-2-4-18(20)22(21(27)28)8-9-24-14-22;1-15(2,3)21-14(20)18-9-8-16(10-18)11-6-4-5-7-12(11)17-13(16)19;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-4-5-1-2-6(9)3-7(5)10;3-2(4,5)1-6;1-2/h5-10,13-15H,11-12,16-17H2,1-4H3;4-9,12H,10-11,13-14H2,1-3H3;3-8,11-13H,9-10,14-15H2,1-2H3;2-7,10-12,24H,8-9,13-14H2,1H3;4-7H,8-10H2,1-3H3,(H,17,19);6-7H,1-5H3;1-3H,4H2;1H;1H3
• InChIKey: WCRHUTXJLAIMHY-UHFFFAOYSA-N
• XLogP: 24.53
• TPSA: 321.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2723.11
LogP ≤ 5	24.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde (CID 161467849) is 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC2(C1)C(=O)N(Cc1ccc(Br)cc1F)c1ccccc12.CC(C)(C)OC(=O)N1CCC2(C1)C(=O)Nc1ccccc12.CI.CN1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12.Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)OC(C)(C)C)C4)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C4(CCNC4)c4ccccc43)c(F)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc(Br)ccc1CBr.O=CC(F)(F)F.

What is the InChIKey of 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde?

The InChIKey is WCRHUTXJLAIMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3.C23H24BrFN2O3.C23H23FN4O.C22H21FN4O.C16H20N2O3.C10H17BN2O2.C7H5Br2F.C2HF3O.CH3I/c1-26(2,3)35-25(34)31-12-11-27(17-31)21-7-5-6-8-23(21)32(24(27)33)16-19-10-9-18(13-22(19)28)20-14-29-30(4)15-20;1-22(2,3)30-21(29)26-11-10-23(14-26)17-6-4-5-7-19(17)27(20(23)28)13-15-8-9-16(24)12-18(15)25;1-26-10-9-23(15-26)19-5-3-4-6-21(19)28(22(23)29)14-17-8-7-16(11-20(17)24)18-12-25-27(2)13-18;1-26-12-17(11-25-26)15-6-7-16(19(23)10-15)13-27-20-5-3-2-4-18(20)22(21(27)28)8-9-24-14-22;1-15(2,3)21-14(20)18-9-8-16(10-18)11-6-4-5-7-12(11)17-13(16)19;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-4-5-1-2-6(9)3-7(5)10;3-2(4,5)1-6;1-2/h5-10,13-15H,11-12,16-17H2,1-4H3;4-9,12H,10-11,13-14H2,1-3H3;3-8,11-13H,9-10,14-15H2,1-2H3;2-7,10-12,24H,8-9,13-14H2,1H3;4-7H,8-10H2,1-3H3,(H,17,19);6-7H,1-5H3;1-3H,4H2;1H;1H3.

What are the key properties of 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde?

4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde has a molecular weight of 2723.11 g/mol, XLogP of 24.53, 13 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(bromomethyl)-2-fluorobenzene;tert-butyl 1-[(4-bromo-2-fluorophenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,3'-pyrrolidine]-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one;iodomethane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161467849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).