About (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine
(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine (PubChem CID 171504177) has the molecular formula C21H25F3N4O
and a molecular weight of 406.45 g/mol. Its IUPAC name is (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine.
Molecular Properties
| Compound Name | (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine |
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| PubChem CID | 171504177 |
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| Molecular Formula | C21H25F3N4O |
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| Molecular Weight | 406.45 g/mol |
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| Exact Mass | 406.20 |
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| IUPAC Name | (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine |
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| SMILES | C[C@@H]1CN(c2ccc(N)c(/C(=C\N)NCc3cccc(C(F)F)c3F)c2)CCO1 |
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| InChI | InChI=1S/C21H25F3N4O/c1-13-12-28(7-8-29-13)15-5-6-18(26)17(9-15)19(10-25)27-11-14-3-2-4-16(20(14)22)21(23)24/h2-6,9-10,13,21,27H,7-8,11-12,25-26H2,1H3/b19-10+/t13-/m1/s1 |
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| InChIKey | UEDZNQRQEFDFOH-BUESGFEBSA-N |
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| XLogP | 3.62 |
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| TPSA | 76.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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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 | 406.45 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine?
The IUPAC name of (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine (CID 171504177) is (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine.
What is the SMILES notation for (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine?
The canonical SMILES for (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine is C[C@@H]1CN(c2ccc(N)c(/C(=C\N)NCc3cccc(C(F)F)c3F)c2)CCO1.
What is the InChIKey of (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine?
The InChIKey is UEDZNQRQEFDFOH-BUESGFEBSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-13-12-28(7-8-29-13)15-5-6-18(26)17(9-15)19(10-25)27-11-14-3-2-4-16(20(14)22)21(23)24/h2-6,9-10,13,21,27H,7-8,11-12,25-26H2,1H3/b19-10+/t13-/m1/s1.
What are the key properties of (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine?
(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine has a molecular weight of 406.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine is sourced from PubChem (CID 171504177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).