1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

C100H105BrCl3F12N13O7 — CID 167691990

About 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 167691990) has the molecular formula C100H105BrCl3F12N13O7 and a molecular weight of 2015.26 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
• PubChem CID: 167691990
• Molecular Formula: C100H105BrCl3F12N13O7
• Molecular Weight: 2015.26 g/mol
• Exact Mass: 2011.63
• IUPAC Name: 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
• SMILES: Cc1ccc2c3c(cccc13)C(=O)N2.ClCc1ccc(CCl)cc1.FC(F)(F)CN1CCN(Cc2ccc(CCl)cc2)CC1.FC(F)(F)CN1CCNCC1.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5ccc(CN6CCN(CC(F)(F)F)CC6)cc5)ccc2c34)C(=O)N1.O=C1Nc2ccc(Cc3ccc(CN4CCN(CC(F)(F)F)CC4)cc3)c3cccc1c23
• InChI: InChI=1S/C30H29F3N4O3.C25H24F3N3O.C14H18ClF3N2.C12H9NO.C8H8Cl2.C6H11F3N2.C5H6BrNO2/c31-30(32,33)18-36-14-12-35(13-15-36)17-20-6-4-19(5-7-20)16-21-8-9-24-27-22(21)2-1-3-23(27)29(40)37(24)25-10-11-26(38)34-28(25)39;26-25(27,28)16-31-12-10-30(11-13-31)15-18-6-4-17(5-7-18)14-19-8-9-22-23-20(19)2-1-3-21(23)24(32)29-22;15-9-12-1-3-13(4-2-12)10-19-5-7-20(8-6-19)11-14(16,17)18;1-7-5-6-10-11-8(7)3-2-4-9(11)12(14)13-10;9-5-7-1-2-8(6-10)4-3-7;7-6(8,9)5-11-3-1-10-2-4-11;6-3-1-2-4(8)7-5(3)9/h1-9,25H,10-18H2,(H,34,38,39);1-9H,10-16H2,(H,29,32);1-4H,5-11H2;2-6H,1H3,(H,13,14);1-4H,5-6H2;10H,1-5H2;3H,1-2H2,(H,7,8,9)
• InChIKey: XBXVQQQCJBCFGN-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 205.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.26
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?

The IUPAC name of 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (CID 167691990) is 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.

What is the SMILES notation for 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?

The canonical SMILES for 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is Cc1ccc2c3c(cccc13)C(=O)N2.ClCc1ccc(CCl)cc1.FC(F)(F)CN1CCN(Cc2ccc(CCl)cc2)CC1.FC(F)(F)CN1CCNCC1.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5ccc(CN6CCN(CC(F)(F)F)CC6)cc5)ccc2c34)C(=O)N1.O=C1Nc2ccc(Cc3ccc(CN4CCN(CC(F)(F)F)CC4)cc3)c3cccc1c23.

What is the InChIKey of 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?

The InChIKey is XBXVQQQCJBCFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3.C25H24F3N3O.C14H18ClF3N2.C12H9NO.C8H8Cl2.C6H11F3N2.C5H6BrNO2/c31-30(32,33)18-36-14-12-35(13-15-36)17-20-6-4-19(5-7-20)16-21-8-9-24-27-22(21)2-1-3-23(27)29(40)37(24)25-10-11-26(38)34-28(25)39;26-25(27,28)16-31-12-10-30(11-13-31)15-18-6-4-17(5-7-18)14-19-8-9-22-23-20(19)2-1-3-21(23)24(32)29-22;15-9-12-1-3-13(4-2-12)10-19-5-7-20(8-6-19)11-14(16,17)18;1-7-5-6-10-11-8(7)3-2-4-9(11)12(14)13-10;9-5-7-1-2-8(6-10)4-3-7;7-6(8,9)5-11-3-1-10-2-4-11;6-3-1-2-4(8)7-5(3)9/h1-9,25H,10-18H2,(H,34,38,39);1-9H,10-16H2,(H,29,32);1-4H,5-11H2;2-6H,1H3,(H,13,14);1-4H,5-6H2;10H,1-5H2;3H,1-2H2,(H,7,8,9).

What are the key properties of 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?

1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 2015.26 g/mol, XLogP of 18.18, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 167691990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).