About 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol
1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol (PubChem CID 70154829) has the molecular formula C21H21ClF3NO2
and a molecular weight of 411.85 g/mol. Its IUPAC name is 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol.
Molecular Properties
| Compound Name | 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol |
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| PubChem CID | 70154829 |
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| Molecular Formula | C21H21ClF3NO2 |
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| Molecular Weight | 411.85 g/mol |
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| Exact Mass | 411.12 |
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| IUPAC Name | 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol |
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| SMILES | COc1ccc(CNC2=CC=C(Cl)CC2(C(O)C#CC2CC2)C(F)(F)F)cc1 |
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| InChI | InChI=1S/C21H21ClF3NO2/c1-28-17-8-4-15(5-9-17)13-26-18-10-7-16(22)12-20(18,21(23,24)25)19(27)11-6-14-2-3-14/h4-5,7-10,14,19,26-27H,2-3,12-13H2,1H3 |
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| InChIKey | MQBDHSRTBUAWKL-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 41.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 411.85 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol?
The IUPAC name of 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol (CID 70154829) is 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol.
What is the SMILES notation for 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol?
The canonical SMILES for 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol is COc1ccc(CNC2=CC=C(Cl)CC2(C(O)C#CC2CC2)C(F)(F)F)cc1.
What is the InChIKey of 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol?
The InChIKey is MQBDHSRTBUAWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c1-28-17-8-4-15(5-9-17)13-26-18-10-7-16(22)12-20(18,21(23,24)25)19(27)11-6-14-2-3-14/h4-5,7-10,14,19,26-27H,2-3,12-13H2,1H3.
What are the key properties of 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol?
1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol has a molecular weight of 411.85 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(4-methoxyphenyl)methylamino]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-cyclopropylprop-2-yn-1-ol is sourced from PubChem (CID 70154829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).