About N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine
N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine (PubChem CID 166944163) has the molecular formula C22H35FN3P
and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine.
Molecular Properties
| Compound Name | N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine |
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| PubChem CID | 166944163 |
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| Molecular Formula | C22H35FN3P |
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| Molecular Weight | 391.52 g/mol |
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| Exact Mass | 391.26 |
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| IUPAC Name | N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine |
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| SMILES | CC/C=C(C)\C(=C/CF)CCCc1ncnc(C)c1/N=C(\C)C(C)(C)PC |
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| InChI | InChI=1S/C22H35FN3P/c1-8-10-16(2)19(13-14-23)11-9-12-20-21(17(3)24-15-25-20)26-18(4)22(5,6)27-7/h10,13,15,27H,8-9,11-12,14H2,1-7H3/b16-10-,19-13-,26-18+ |
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| InChIKey | MNURIJIUUMDAGG-RSYZJBDASA-N |
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| XLogP | 6.54 |
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| TPSA | 38.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 391.52 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine?
The IUPAC name of N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine (CID 166944163) is N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine.
What is the SMILES notation for N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine?
The canonical SMILES for N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine is CC/C=C(C)\C(=C/CF)CCCc1ncnc(C)c1/N=C(\C)C(C)(C)PC.
What is the InChIKey of N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine?
The InChIKey is MNURIJIUUMDAGG-RSYZJBDASA-N. The full InChI is InChI=1S/C22H35FN3P/c1-8-10-16(2)19(13-14-23)11-9-12-20-21(17(3)24-15-25-20)26-18(4)22(5,6)27-7/h10,13,15,27H,8-9,11-12,14H2,1-7H3/b16-10-,19-13-,26-18+.
What are the key properties of N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine?
N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine has a molecular weight of 391.52 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z,4Z)-4-(2-fluoroethylidene)-5-methyloct-5-enyl]-6-methylpyrimidin-5-yl]-3-methyl-3-methylphosphanylbutan-2-imine is sourced from PubChem (CID 166944163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).