4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione

C29H25F7NO2P — CID 2751575

IUPAC4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione
SMILESO=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H25F7NO2P/c30-27(31,28(32,33)29(34,35)36)25(38)24(26(39)37-19-11-4-12-20-37)40(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2
InChIKeyLMMKESTXRCLSNQ-UHFFFAOYSA-N
MW583.48 g/mol
LogP5.57
Rot. Bonds7

About 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione

4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione (PubChem CID 2751575) has the molecular formula C29H25F7NO2P and a molecular weight of 583.48 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione
PubChem CID2751575
Molecular FormulaC29H25F7NO2P
Molecular Weight583.48 g/mol
Exact Mass583.15
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione
SMILESO=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H25F7NO2P/c30-27(31,28(32,33)29(34,35)36)25(38)24(26(39)37-19-11-4-12-20-37)40(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2
InChIKeyLMMKESTXRCLSNQ-UHFFFAOYSA-N
XLogP5.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione (CID 2751575) is 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione is O=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione?
The InChIKey is LMMKESTXRCLSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F7NO2P/c30-27(31,28(32,33)29(34,35)36)25(38)24(26(39)37-19-11-4-12-20-37)40(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione?
4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione has a molecular weight of 583.48 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione is sourced from PubChem (CID 2751575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).