1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

C76H101Cl3F6N8O9 — CID 161460791

About 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (PubChem CID 161460791) has the molecular formula C76H101Cl3F6N8O9 and a molecular weight of 1491.04 g/mol. Its IUPAC name is 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
• PubChem CID: 161460791
• Molecular Formula: C76H101Cl3F6N8O9
• Molecular Weight: 1491.04 g/mol
• Exact Mass: 1488.67
• IUPAC Name: 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
• SMILES: CCCCc1ccc(C2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.CCCCc1ccc(C2CCNCC2)cc1.CCCCc1ccc(N2CCN(C(=O)CCl)CC2)cc1.O=C(Cl)CCl.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C30H38F3N3O4.C16H23ClN2O.C15H23N.C13H15F3N2O3.C2H2Cl2O/c1-2-3-4-21-5-7-22(8-6-21)23-15-17-35(18-16-23)29(37)20-40-26-12-9-24(10-13-26)34-25-11-14-28(36(38)39)27(19-25)30(31,32)33;1-2-3-4-14-5-7-15(8-6-14)18-9-11-19(12-10-18)16(20)13-17;1-2-3-4-13-5-7-14(8-6-13)15-9-11-16-12-10-15;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8;3-1-2(4)5/h5-8,11,14,19,23-24,26,34H,2-4,9-10,12-13,15-18,20H2,1H3;5-8H,2-4,9-13H2,1H3;5-8,15-16H,2-4,9-12H2,1H3;3,6-8,10,17,19H,1-2,4-5H2;1H2
• InChIKey: WBTXIFBVOCRWDX-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 212.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.04
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The IUPAC name of 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (CID 161460791) is 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.

What is the SMILES notation for 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The canonical SMILES for 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is CCCCc1ccc(C2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.CCCCc1ccc(C2CCNCC2)cc1.CCCCc1ccc(N2CCN(C(=O)CCl)CC2)cc1.O=C(Cl)CCl.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

The InChIKey is WBTXIFBVOCRWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O4.C16H23ClN2O.C15H23N.C13H15F3N2O3.C2H2Cl2O/c1-2-3-4-21-5-7-22(8-6-21)23-15-17-35(18-16-23)29(37)20-40-26-12-9-24(10-13-26)34-25-11-14-28(36(38)39)27(19-25)30(31,32)33;1-2-3-4-14-5-7-15(8-6-14)18-9-11-19(12-10-18)16(20)13-17;1-2-3-4-13-5-7-14(8-6-13)15-9-11-16-12-10-15;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8;3-1-2(4)5/h5-8,11,14,19,23-24,26,34H,2-4,9-10,12-13,15-18,20H2,1H3;5-8H,2-4,9-13H2,1H3;5-8,15-16H,2-4,9-12H2,1H3;3,6-8,10,17,19H,1-2,4-5H2;1H2.

What are the key properties of 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?

1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol has a molecular weight of 1491.04 g/mol, XLogP of 17.83, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-(4-butylphenyl)piperidine;1-[4-(4-butylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-chloroacetyl chloride;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is sourced from PubChem (CID 161460791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).