2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

C65H81Cl3F6N10O12 — CID 160650410

IUPAC2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
SMILESCOc1ccc(N2CCN(C(=O)CCl)CC2)cc1.COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.COc1ccc(N2CCNCC2)cc1.O=C(Cl)CCl.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N4O5.C13H17ClN2O2.C13H15F3N2O3.C11H16N2O.C2H2Cl2O/c1-37-21-9-5-20(6-10-21)31-12-14-32(15-13-31)25(34)17-38-22-7-2-18(3-8-22)30-19-4-11-24(33(35)36)23(16-19)26(27,28)29;1-18-12-4-2-11(3-5-12)15-6-8-16(9-7-15)13(17)10-14;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8;1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13;3-1-2(4)5/h4-6,9-11,16,18,22,30H,2-3,7-8,12-15,17H2,1H3;2-5H,6-10H2,1H3;3,6-8,10,17,19H,1-2,4-5H2;2-5,12H,6-9H2,1H3;1H2
InChIKeyRKINMMGVSPMUDI-UHFFFAOYSA-N
MW1414.77 g/mol
LogP11.72
Rot. Bonds17

About 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol

2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (PubChem CID 160650410) has the molecular formula C65H81Cl3F6N10O12 and a molecular weight of 1414.77 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
PubChem CID160650410
Molecular FormulaC65H81Cl3F6N10O12
Molecular Weight1414.77 g/mol
Exact Mass1412.50
IUPAC Name2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
SMILESCOc1ccc(N2CCN(C(=O)CCl)CC2)cc1.COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.COc1ccc(N2CCNCC2)cc1.O=C(Cl)CCl.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N4O5.C13H17ClN2O2.C13H15F3N2O3.C11H16N2O.C2H2Cl2O/c1-37-21-9-5-20(6-10-21)31-12-14-32(15-13-31)25(34)17-38-22-7-2-18(3-8-22)30-19-4-11-24(33(35)36)23(16-19)26(27,28)29;1-18-12-4-2-11(3-5-12)15-6-8-16(9-7-15)13(17)10-14;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8;1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13;3-1-2(4)5/h4-6,9-11,16,18,22,30H,2-3,7-8,12-15,17H2,1H3;2-5H,6-10H2,1H3;3,6-8,10,17,19H,1-2,4-5H2;2-5,12H,6-9H2,1H3;1H2
InChIKeyRKINMMGVSPMUDI-UHFFFAOYSA-N
XLogP11.72
TPSA246.93 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.77
LogP ≤ 511.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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'}

Analyze 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol with MolForge

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Related Compounds

2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 44193826
2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-{4-[4-(4-trifluoromethyl-benzyloxy)-phenyl]-piperazin-1-yl}-ethanone
CID 44193930
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-[trans-4-(4-nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-ethanone
CID 44195161
2-[4-(3-Methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 58118044
1-[4-[4-[(4-Methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118456
2-Chloro-1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 123461121
1-[4-(3-Methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
CID 123892402
2-Chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone;4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 157268284
2-Chloro-1-[4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 157684806
2-Chloroacetyl chloride;2-chloro-1-[4-(4-isocyanophenyl)piperazin-1-yl]ethanone;1-(4-isocyanophenyl)piperazine;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 157734019
2-Chloro-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
CID 158136214
1-[4-(3-Methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
CID 159518123

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol (CID 160650410) is 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol.
What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The canonical SMILES for 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is COc1ccc(N2CCN(C(=O)CCl)CC2)cc1.COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.COc1ccc(N2CCNCC2)cc1.O=C(Cl)CCl.O=[N+]([O-])c1ccc(NC2CCC(O)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?
The InChIKey is RKINMMGVSPMUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O5.C13H17ClN2O2.C13H15F3N2O3.C11H16N2O.C2H2Cl2O/c1-37-21-9-5-20(6-10-21)31-12-14-32(15-13-31)25(34)17-38-22-7-2-18(3-8-22)30-19-4-11-24(33(35)36)23(16-19)26(27,28)29;1-18-12-4-2-11(3-5-12)15-6-8-16(9-7-15)13(17)10-14;14-13(15,16)11-7-9(3-6-12(11)18(20)21)17-8-1-4-10(19)5-2-8;1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13;3-1-2(4)5/h4-6,9-11,16,18,22,30H,2-3,7-8,12-15,17H2,1H3;2-5H,6-10H2,1H3;3,6-8,10,17,19H,1-2,4-5H2;2-5,12H,6-9H2,1H3;1H2.
What are the key properties of 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol?
2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol has a molecular weight of 1414.77 g/mol, XLogP of 11.72, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-(4-methoxyphenyl)piperazine;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol is sourced from PubChem (CID 160650410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).