2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide
C61H40ClF12N3O12 — CID 161136525
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide
SMILESCc1cccc(F)c1Oc1ccc(OC(F)(F)F)cc1C(=O)NC1=CC(=O)CC=C1.O=C1C=C(NC(=O)c2cc(OC(F)(F)F)ccc2Oc2ccc(F)cc2)C=CC1.O=C1C=C(NC(=O)c2cc(OC(F)(F)F)ccc2Oc2ccc(F)cc2Cl)C=CC1
InChIInChI=1S/C21H15F4NO4.C20H12ClF4NO4.C20H13F4NO4/c1-12-4-2-7-17(22)19(12)29-18-9-8-15(30-21(23,24)25)11-16(18)20(28)26-13-5-3-6-14(27)10-13;21-16-8-11(22)4-6-18(16)29-17-7-5-14(30-20(23,24)25)10-15(17)19(28)26-12-2-1-3-13(27)9-12;21-12-4-6-15(7-5-12)28-18-9-8-16(29-20(22,23)24)11-17(18)19(27)25-13-2-1-3-14(26)10-13/h2-5,7-11H,6H2,1H3,(H,26,28);1-2,4-10H,3H2,(H,26,28);1-2,4-11H,3H2,(H,25,27)
InChIKeyUMWIZTWZYBVWMP-UHFFFAOYSA-N
MW1270.43 g/mol
LogP14.94
Rot. Bonds15
About 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide
2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide (PubChem CID 161136525) has the molecular formula C61H40ClF12N3O12 and a molecular weight of 1270.43 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide.
Molecular Properties
| Compound Name | 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide |
|---|---|
| PubChem CID | 161136525 |
| Molecular Formula | C61H40ClF12N3O12 |
| Molecular Weight | 1270.43 g/mol |
| Exact Mass | 1269.21 |
| IUPAC Name | 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide |
| SMILES | Cc1cccc(F)c1Oc1ccc(OC(F)(F)F)cc1C(=O)NC1=CC(=O)CC=C1.O=C1C=C(NC(=O)c2cc(OC(F)(F)F)ccc2Oc2ccc(F)cc2)C=CC1.O=C1C=C(NC(=O)c2cc(OC(F)(F)F)ccc2Oc2ccc(F)cc2Cl)C=CC1 |
| InChI | InChI=1S/C21H15F4NO4.C20H12ClF4NO4.C20H13F4NO4/c1-12-4-2-7-17(22)19(12)29-18-9-8-15(30-21(23,24)25)11-16(18)20(28)26-13-5-3-6-14(27)10-13;21-16-8-11(22)4-6-18(16)29-17-7-5-14(30-20(23,24)25)10-15(17)19(28)26-12-2-1-3-13(27)9-12;21-12-4-6-15(7-5-12)28-18-9-8-16(29-20(22,23)24)11-17(18)19(27)25-13-2-1-3-14(26)10-13/h2-5,7-11H,6H2,1H3,(H,26,28);1-2,4-10H,3H2,(H,26,28);1-2,4-11H,3H2,(H,25,27) |
| InChIKey | UMWIZTWZYBVWMP-UHFFFAOYSA-N |
| XLogP | 14.94 |
| TPSA | 193.89 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1270.43 |
| LogP ≤ 5 | 14.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide (CID 161136525) is 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide is Cc1cccc(F)c1Oc1ccc(OC(F)(F)F)cc1C(=O)NC1=CC(=O)CC=C1.O=C1C=C(NC(=O)c2cc(OC(F)(F)F)ccc2Oc2ccc(F)cc2)C=CC1.O=C1C=C(NC(=O)c2cc(OC(F)(F)F)ccc2Oc2ccc(F)cc2Cl)C=CC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide?
The InChIKey is UMWIZTWZYBVWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO4.C20H12ClF4NO4.C20H13F4NO4/c1-12-4-2-7-17(22)19(12)29-18-9-8-15(30-21(23,24)25)11-16(18)20(28)26-13-5-3-6-14(27)10-13;21-16-8-11(22)4-6-18(16)29-17-7-5-14(30-20(23,24)25)10-15(17)19(28)26-12-2-1-3-13(27)9-12;21-12-4-6-15(7-5-12)28-18-9-8-16(29-20(22,23)24)11-17(18)19(27)25-13-2-1-3-14(26)10-13/h2-5,7-11H,6H2,1H3,(H,26,28);1-2,4-10H,3H2,(H,26,28);1-2,4-11H,3H2,(H,25,27).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide?
2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide has a molecular weight of 1270.43 g/mol, XLogP of 14.94, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(2-fluoro-6-methylphenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide;2-(4-fluorophenoxy)-N-(3-oxocyclohexa-1,5-dien-1-yl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 161136525), 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 161136525 — 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.