About (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride (PubChem CID 45266089) has the molecular formula C22H26ClF3N2O2
and a molecular weight of 442.91 g/mol. Its IUPAC name is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride.
Molecular Properties
| Compound Name | (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride |
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| PubChem CID | 45266089 |
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| Molecular Formula | C22H26ClF3N2O2 |
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| Molecular Weight | 442.91 g/mol |
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| Exact Mass | 442.16 |
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| IUPAC Name | (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride |
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| SMILES | CN(C)Cc1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc(CN(C)C)c1O.Cl |
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| InChI | InChI=1S/C22H25F3N2O2.ClH/c1-26(2)13-17-11-16(12-18(21(17)29)14-27(3)4)20(28)10-7-15-5-8-19(9-6-15)22(23,24)25;/h5-12,29H,13-14H2,1-4H3;1H/b10-7+; |
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| InChIKey | OZJVANKAYKOHAK-HCUGZAAXSA-N |
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| XLogP | 4.85 |
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| TPSA | 43.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 442.91 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride (CID 45266089) is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride is CN(C)Cc1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc(CN(C)C)c1O.Cl.
What is the InChIKey of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride?
The InChIKey is OZJVANKAYKOHAK-HCUGZAAXSA-N. The full InChI is InChI=1S/C22H25F3N2O2.ClH/c1-26(2)13-17-11-16(12-18(21(17)29)14-27(3)4)20(28)10-7-15-5-8-19(9-6-15)22(23,24)25;/h5-12,29H,13-14H2,1-4H3;1H/b10-7+;.
What are the key properties of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride?
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride has a molecular weight of 442.91 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 45266089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).