3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
C91H94F30N6O13 — CID 162112022
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
SMILESCOCCn1cc(C(=O)C(F)(F)F)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)O)c2c(C(F)(F)F)cccc21.COCCn1ccc2c(C(F)(F)F)cccc21.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCO)c2cccc(C(F)(F)F)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H24F5NO2.C20H22F5NO2.C14H11F6NO2.C13H12F3NO3.C12H12F3NO.C7H13F2N.C4F6O3/c1-29-12-11-27-13-15(19-16(21(24,25)26)3-2-4-17(19)27)18(28)6-5-14-7-9-20(22,23)10-8-14;21-19(22)8-6-13(7-9-19)4-5-17(28)14-12-26(10-11-27)16-3-1-2-15(18(14)16)20(23,24)25;1-23-6-5-21-7-8(12(22)14(18,19)20)11-9(13(15,16)17)3-2-4-10(11)21;1-20-6-5-17-7-8(12(18)19)11-9(13(14,15)16)3-2-4-10(11)17;1-17-8-7-16-6-5-9-10(12(13,14)15)3-2-4-11(9)16;8-7(9)3-1-6(5-10)2-4-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4,13-14H,5-12H2,1H3;1-3,12-13,27H,4-11H2;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,18,19);2-6H,7-8H2,1H3;6H,1-5,10H2;
InChIKeyZGGWOOAHTFLMFX-UHFFFAOYSA-N
MW2049.72 g/mol
LogP24.85
Rot. Bonds25
About 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone (PubChem CID 162112022) has the molecular formula C91H94F30N6O13 and a molecular weight of 2049.72 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone.
Molecular Properties
| Compound Name | 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone |
|---|---|
| PubChem CID | 162112022 |
| Molecular Formula | C91H94F30N6O13 |
| Molecular Weight | 2049.72 g/mol |
| Exact Mass | 2048.64 |
| IUPAC Name | 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone |
| SMILES | COCCn1cc(C(=O)C(F)(F)F)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)O)c2c(C(F)(F)F)cccc21.COCCn1ccc2c(C(F)(F)F)cccc21.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCO)c2cccc(C(F)(F)F)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F |
| InChI | InChI=1S/C21H24F5NO2.C20H22F5NO2.C14H11F6NO2.C13H12F3NO3.C12H12F3NO.C7H13F2N.C4F6O3/c1-29-12-11-27-13-15(19-16(21(24,25)26)3-2-4-17(19)27)18(28)6-5-14-7-9-20(22,23)10-8-14;21-19(22)8-6-13(7-9-19)4-5-17(28)14-12-26(10-11-27)16-3-1-2-15(18(14)16)20(23,24)25;1-23-6-5-21-7-8(12(22)14(18,19)20)11-9(13(15,16)17)3-2-4-10(11)21;1-20-6-5-17-7-8(12(18)19)11-9(13(14,15)16)3-2-4-10(11)17;1-17-8-7-16-6-5-9-10(12(13,14)15)3-2-4-11(9)16;8-7(9)3-1-6(5-10)2-4-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4,13-14H,5-12H2,1H3;1-3,12-13,27H,4-11H2;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,18,19);2-6H,7-8H2,1H3;6H,1-5,10H2; |
| InChIKey | ZGGWOOAHTFLMFX-UHFFFAOYSA-N |
| XLogP | 24.85 |
| TPSA | 239.70 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2049.72 |
| LogP ≤ 5 | 24.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone (CID 162112022) is 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone is COCCn1cc(C(=O)C(F)(F)F)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(C(F)(F)F)cccc21.COCCn1cc(C(=O)O)c2c(C(F)(F)F)cccc21.COCCn1ccc2c(C(F)(F)F)cccc21.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCO)c2cccc(C(F)(F)F)c12.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?
The InChIKey is ZGGWOOAHTFLMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5NO2.C20H22F5NO2.C14H11F6NO2.C13H12F3NO3.C12H12F3NO.C7H13F2N.C4F6O3/c1-29-12-11-27-13-15(19-16(21(24,25)26)3-2-4-17(19)27)18(28)6-5-14-7-9-20(22,23)10-8-14;21-19(22)8-6-13(7-9-19)4-5-17(28)14-12-26(10-11-27)16-3-1-2-15(18(14)16)20(23,24)25;1-23-6-5-21-7-8(12(22)14(18,19)20)11-9(13(15,16)17)3-2-4-10(11)21;1-20-6-5-17-7-8(12(18)19)11-9(13(14,15)16)3-2-4-10(11)17;1-17-8-7-16-6-5-9-10(12(13,14)15)3-2-4-11(9)16;8-7(9)3-1-6(5-10)2-4-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4,13-14H,5-12H2,1H3;1-3,12-13,27H,4-11H2;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,18,19);2-6H,7-8H2,1H3;6H,1-5,10H2;.
What are the key properties of 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone?
3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone has a molecular weight of 2049.72 g/mol, XLogP of 24.85, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone is sourced from PubChem (CID 162112022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162112022 — identifiers, structure, computed properties (public domain)
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