About (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine
(1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine (PubChem CID 87794428) has the molecular formula C32H27F4NP2
and a molecular weight of 563.52 g/mol. Its IUPAC name is (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine.
Molecular Properties
| Compound Name | (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine |
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| PubChem CID | 87794428 |
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| Molecular Formula | C32H27F4NP2 |
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| Molecular Weight | 563.52 g/mol |
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| Exact Mass | 563.16 |
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| IUPAC Name | (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine |
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| SMILES | C[C@H](C1C=CC=C1P(c1ccccc1)c1ccccc1)N(C)P(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 |
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| InChI | InChI=1S/C32H27F4NP2/c1-22(27-14-9-15-32(27)38(23-10-5-3-6-11-23)24-12-7-4-8-13-24)37(2)39(25-16-18-28(33)30(35)20-25)26-17-19-29(34)31(36)21-26/h3-22,27H,1-2H3/t22-,27?/m1/s1 |
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| InChIKey | SIVNZULNBMUKDD-XVPAFAEQSA-N |
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| XLogP | 7.11 |
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| TPSA | 3.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.52 |
| LogP ≤ 5 | 7.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine?
The IUPAC name of (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine (CID 87794428) is (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine.
What is the SMILES notation for (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine?
The canonical SMILES for (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine is C[C@H](C1C=CC=C1P(c1ccccc1)c1ccccc1)N(C)P(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1.
What is the InChIKey of (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine?
The InChIKey is SIVNZULNBMUKDD-XVPAFAEQSA-N. The full InChI is InChI=1S/C32H27F4NP2/c1-22(27-14-9-15-32(27)38(23-10-5-3-6-11-23)24-12-7-4-8-13-24)37(2)39(25-16-18-28(33)30(35)20-25)26-17-19-29(34)31(36)21-26/h3-22,27H,1-2H3/t22-,27?/m1/s1.
What are the key properties of (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine?
(1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine has a molecular weight of 563.52 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine is sourced from PubChem (CID 87794428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).