1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone
C73H78BrCl5F10N6O11 — CID 159621565
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOCCBr.COCCn1cc(C(=O)C(F)(F)F)c2c(Cl)cccc21.COCCn1cc(C(=O)CCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc21.COCCn1cc(C(=O)O)c2c(Cl)cccc21.Clc1cccc2[nH]ccc12.NCC1(O)CCCC(F)(F)C1.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C20H24ClF2NO3.C13H11ClF3NO2.C12H12ClNO3.C10H5ClF3NO.C8H6ClN.C7H13F2NO.C3H7BrO/c1-27-11-10-24-12-14(18-15(21)4-2-5-16(18)24)17(25)6-9-19(26)7-3-8-20(22,23)13-19;1-20-6-5-18-7-8(12(19)13(15,16)17)11-9(14)3-2-4-10(11)18;1-17-6-5-14-7-8(12(15)16)11-9(13)3-2-4-10(11)14;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;9-7-2-1-3-8-6(7)4-5-10-8;8-7(9)3-1-2-6(11,4-7)5-10;1-5-3-2-4/h2,4-5,12,26H,3,6-11,13H2,1H3;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,15,16);1-4,15H;1-5,10H;11H,1-5,10H2;2-3H2,1H3
InChIKeyMNYMBSILSLGGBX-UHFFFAOYSA-N
MW1662.61 g/mol
LogP19.47
Rot. Bonds19
About 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone
1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 159621565) has the molecular formula C73H78BrCl5F10N6O11 and a molecular weight of 1662.61 g/mol. Its IUPAC name is 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone.
Molecular Properties
| Compound Name | 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone |
|---|---|
| PubChem CID | 159621565 |
| Molecular Formula | C73H78BrCl5F10N6O11 |
| Molecular Weight | 1662.61 g/mol |
| Exact Mass | 1658.32 |
| IUPAC Name | 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone |
| SMILES | COCCBr.COCCn1cc(C(=O)C(F)(F)F)c2c(Cl)cccc21.COCCn1cc(C(=O)CCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc21.COCCn1cc(C(=O)O)c2c(Cl)cccc21.Clc1cccc2[nH]ccc12.NCC1(O)CCCC(F)(F)C1.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F |
| InChI | InChI=1S/C20H24ClF2NO3.C13H11ClF3NO2.C12H12ClNO3.C10H5ClF3NO.C8H6ClN.C7H13F2NO.C3H7BrO/c1-27-11-10-24-12-14(18-15(21)4-2-5-16(18)24)17(25)6-9-19(26)7-3-8-20(22,23)13-19;1-20-6-5-18-7-8(12(19)13(15,16)17)11-9(14)3-2-4-10(11)18;1-17-6-5-14-7-8(12(15)16)11-9(13)3-2-4-10(11)14;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;9-7-2-1-3-8-6(7)4-5-10-8;8-7(9)3-1-2-6(11,4-7)5-10;1-5-3-2-4/h2,4-5,12,26H,3,6-11,13H2,1H3;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,15,16);1-4,15H;1-5,10H;11H,1-5,10H2;2-3H2,1H3 |
| InChIKey | MNYMBSILSLGGBX-UHFFFAOYSA-N |
| XLogP | 19.47 |
| TPSA | 238.28 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 106 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1662.61 |
| LogP ≤ 5 | 19.47 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone (CID 159621565) is 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone is COCCBr.COCCn1cc(C(=O)C(F)(F)F)c2c(Cl)cccc21.COCCn1cc(C(=O)CCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc21.COCCn1cc(C(=O)O)c2c(Cl)cccc21.Clc1cccc2[nH]ccc12.NCC1(O)CCCC(F)(F)C1.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.
What is the InChIKey of 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is MNYMBSILSLGGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2NO3.C13H11ClF3NO2.C12H12ClNO3.C10H5ClF3NO.C8H6ClN.C7H13F2NO.C3H7BrO/c1-27-11-10-24-12-14(18-15(21)4-2-5-16(18)24)17(25)6-9-19(26)7-3-8-20(22,23)13-19;1-20-6-5-18-7-8(12(19)13(15,16)17)11-9(14)3-2-4-10(11)18;1-17-6-5-14-7-8(12(15)16)11-9(13)3-2-4-10(11)14;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;9-7-2-1-3-8-6(7)4-5-10-8;8-7(9)3-1-2-6(11,4-7)5-10;1-5-3-2-4/h2,4-5,12,26H,3,6-11,13H2,1H3;2-4,7H,5-6H2,1H3;2-4,7H,5-6H2,1H3,(H,15,16);1-4,15H;1-5,10H;11H,1-5,10H2;2-3H2,1H3.
What are the key properties of 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone?
1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 1662.61 g/mol, XLogP of 19.47, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159621565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159621565 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.