About (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane
(2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane (PubChem CID 142397559) has the molecular formula C22H29ClF2N2
and a molecular weight of 394.94 g/mol. Its IUPAC name is (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane.
Molecular Properties
| Compound Name | (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane |
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| PubChem CID | 142397559 |
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| Molecular Formula | C22H29ClF2N2 |
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| Molecular Weight | 394.94 g/mol |
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| Exact Mass | 394.20 |
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| IUPAC Name | (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane |
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| SMILES | C/C=C\N=C(Cl)\C(=C/C)C(\CCC)=N\c1cc(F)c(F)cc1C.CC1CC1 |
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| InChI | InChI=1S/C18H21ClF2N2.C4H8/c1-5-8-16(13(7-3)18(19)22-9-6-2)23-17-11-15(21)14(20)10-12(17)4;1-4-2-3-4/h6-7,9-11H,5,8H2,1-4H3;4H,2-3H2,1H3/b9-6-,13-7-,22-18-,23-16+; |
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| InChIKey | KMUVBFBAXYLFTH-DJSOXMLTSA-N |
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| XLogP | 7.68 |
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| TPSA | 24.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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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 | 394.94 |
| LogP ≤ 5 | 7.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane?
The IUPAC name of (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane (CID 142397559) is (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane.
What is the SMILES notation for (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane?
The canonical SMILES for (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane is C/C=C\N=C(Cl)\C(=C/C)C(\CCC)=N\c1cc(F)c(F)cc1C.CC1CC1.
What is the InChIKey of (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane?
The InChIKey is KMUVBFBAXYLFTH-DJSOXMLTSA-N. The full InChI is InChI=1S/C18H21ClF2N2.C4H8/c1-5-8-16(13(7-3)18(19)22-9-6-2)23-17-11-15(21)14(20)10-12(17)4;1-4-2-3-4/h6-7,9-11H,5,8H2,1-4H3;4H,2-3H2,1H3/b9-6-,13-7-,22-18-,23-16+;.
What are the key properties of (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane?
(2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane has a molecular weight of 394.94 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane is sourced from PubChem (CID 142397559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).