About (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane
(Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane (PubChem CID 143328640) has the molecular formula C24H35ClF3N3OS
and a molecular weight of 506.08 g/mol. Its IUPAC name is (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane.
Molecular Properties
| Compound Name | (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane |
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| PubChem CID | 143328640 |
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| Molecular Formula | C24H35ClF3N3OS |
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| Molecular Weight | 506.08 g/mol |
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| Exact Mass | 505.21 |
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| IUPAC Name | (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane |
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| SMILES | CC.CCCCCCCCOc1ccc(NCN/C=C(\N)c2ccc(Cl)s2)cc1C(F)(F)F |
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| InChI | InChI=1S/C22H29ClF3N3OS.C2H6/c1-2-3-4-5-6-7-12-30-19-9-8-16(13-17(19)22(24,25)26)29-15-28-14-18(27)20-10-11-21(23)31-20;1-2/h8-11,13-14,28-29H,2-7,12,15,27H2,1H3;1-2H3/b18-14-; |
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| InChIKey | FIMRTSFEHLDGGP-NYAKATHWSA-N |
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| XLogP | 8.10 |
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| TPSA | 59.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.08 |
| LogP ≤ 5 | 8.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane?
The IUPAC name of (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane (CID 143328640) is (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane.
What is the SMILES notation for (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane?
The canonical SMILES for (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane is CC.CCCCCCCCOc1ccc(NCN/C=C(\N)c2ccc(Cl)s2)cc1C(F)(F)F.
What is the InChIKey of (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane?
The InChIKey is FIMRTSFEHLDGGP-NYAKATHWSA-N. The full InChI is InChI=1S/C22H29ClF3N3OS.C2H6/c1-2-3-4-5-6-7-12-30-19-9-8-16(13-17(19)22(24,25)26)29-15-28-14-18(27)20-10-11-21(23)31-20;1-2/h8-11,13-14,28-29H,2-7,12,15,27H2,1H3;1-2H3/b18-14-;.
What are the key properties of (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane?
(Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane has a molecular weight of 506.08 g/mol, XLogP of 8.10, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-chlorothiophen-2-yl)-N'-[[4-octoxy-3-(trifluoromethyl)anilino]methyl]ethene-1,2-diamine;ethane is sourced from PubChem (CID 143328640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).