About N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline
N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline (PubChem CID 144933995) has the molecular formula C21H29F4N3OS
and a molecular weight of 447.54 g/mol. Its IUPAC name is N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline.
Molecular Properties
| Compound Name | N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline |
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| PubChem CID | 144933995 |
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| Molecular Formula | C21H29F4N3OS |
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| Molecular Weight | 447.54 g/mol |
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| Exact Mass | 447.20 |
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| IUPAC Name | N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline |
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| SMILES | CC.CCc1ccc(C(F)(F)F)c(SCc2c(F)cccc2NC)c1.CN(N)C=O |
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| InChI | InChI=1S/C17H17F4NS.C2H6N2O.C2H6/c1-3-11-7-8-13(17(19,20)21)16(9-11)23-10-12-14(18)5-4-6-15(12)22-2;1-4(3)2-5;1-2/h4-9,22H,3,10H2,1-2H3;2H,3H2,1H3;1-2H3 |
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| InChIKey | JHXQYCJWAHFAEC-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 58.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 447.54 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline?
The IUPAC name of N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline (CID 144933995) is N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline.
What is the SMILES notation for N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline?
The canonical SMILES for N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline is CC.CCc1ccc(C(F)(F)F)c(SCc2c(F)cccc2NC)c1.CN(N)C=O.
What is the InChIKey of N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline?
The InChIKey is JHXQYCJWAHFAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4NS.C2H6N2O.C2H6/c1-3-11-7-8-13(17(19,20)21)16(9-11)23-10-12-14(18)5-4-6-15(12)22-2;1-4(3)2-5;1-2/h4-9,22H,3,10H2,1-2H3;2H,3H2,1H3;1-2H3.
What are the key properties of N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline?
N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline has a molecular weight of 447.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-methylformamide;ethane;2-[[5-ethyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]-3-fluoro-N-methylaniline is sourced from PubChem (CID 144933995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).