1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride

C60H100BrCl3F6N8O11 — CID 159543588

About 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride

1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride (PubChem CID 159543588) has the molecular formula C60H100BrCl3F6N8O11 and a molecular weight of 1409.76 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride.

Molecular Properties

• Compound Name: 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride
• PubChem CID: 159543588
• Molecular Formula: C60H100BrCl3F6N8O11
• Molecular Weight: 1409.76 g/mol
• Exact Mass: 1406.57
• IUPAC Name: 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1.CNC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)C1(C)CCN(CCOc2ccccc2C(F)(F)F)CC1.CNC(=O)C1(C)CCNCC1.C[NH3+].Cl.Cl.FC(F)(F)c1ccccc1OCCBr.[Cl-]
• InChI: InChI=1S/C17H23F3N2O2.C13H24N2O3.C12H21NO4.C9H8BrF3O.C8H16N2O.CH5N.3ClH/c1-16(15(23)21-2)7-9-22(10-8-16)11-12-24-14-6-4-3-5-13(14)17(18,19)20;1-12(2,3)18-11(17)15-8-6-13(4,7-9-15)10(16)14-5;1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15;10-5-6-14-8-4-2-1-3-7(8)9(11,12)13;1-8(7(11)9-2)3-5-10-6-4-8;1-2;;;/h3-6H,7-12H2,1-2H3,(H,21,23);6-9H2,1-5H3,(H,14,16);5-8H2,1-4H3,(H,14,15);1-4H,5-6H2;10H,3-6H2,1-2H3,(H,9,11);2H2,1H3;3*1H
• InChIKey: SZWRGFWOXKEHEI-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 245.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1409.76
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride?

The IUPAC name of 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride (CID 159543588) is 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride.

What is the SMILES notation for 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride?

The canonical SMILES for 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride is CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1.CNC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)C1(C)CCN(CCOc2ccccc2C(F)(F)F)CC1.CNC(=O)C1(C)CCNCC1.C[NH3+].Cl.Cl.FC(F)(F)c1ccccc1OCCBr.[Cl-].

What is the InChIKey of 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride?

The InChIKey is SZWRGFWOXKEHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2.C13H24N2O3.C12H21NO4.C9H8BrF3O.C8H16N2O.CH5N.3ClH/c1-16(15(23)21-2)7-9-22(10-8-16)11-12-24-14-6-4-3-5-13(14)17(18,19)20;1-12(2,3)18-11(17)15-8-6-13(4,7-9-15)10(16)14-5;1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15;10-5-6-14-8-4-2-1-3-7(8)9(11,12)13;1-8(7(11)9-2)3-5-10-6-4-8;1-2;;;/h3-6H,7-12H2,1-2H3,(H,21,23);6-9H2,1-5H3,(H,14,16);5-8H2,1-4H3,(H,14,15);1-4H,5-6H2;10H,3-6H2,1-2H3,(H,9,11);2H2,1H3;3*1H.

What are the key properties of 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride?

1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride has a molecular weight of 1409.76 g/mol, XLogP of 7.12, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromoethoxy)-2-(trifluoromethyl)benzene;tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;N,4-dimethyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide;methylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride;dihydrochloride is sourced from PubChem (CID 159543588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).