(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole

C16H12F12NO5Pd- — CID 177115597

IUPAC(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole
SMILESCc1nc(C)c(C)o1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F.[Pd]
InChIInChI=1S/C6H9NO.C5H2F6O2.C5HF6O2.Pd/c1-4-5(2)8-6(3)7-4;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-3H3;1,12H;1H;/q;;-1;/b;2-1-;;
InChIKeyYPCNVBKKBODNAP-IUJXYRIYSA-N
MW632.67 g/mol
LogP5.17
Rot. Bonds3

About (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole (PubChem CID 177115597) has the molecular formula C16H12F12NO5Pd- and a molecular weight of 632.67 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole.

Molecular Properties

Compound Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole
PubChem CID177115597
Molecular FormulaC16H12F12NO5Pd-
Molecular Weight632.67 g/mol
Exact Mass631.96
IUPAC Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole
SMILESCc1nc(C)c(C)o1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F.[Pd]
InChIInChI=1S/C6H9NO.C5H2F6O2.C5HF6O2.Pd/c1-4-5(2)8-6(3)7-4;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-3H3;1,12H;1H;/q;;-1;/b;2-1-;;
InChIKeyYPCNVBKKBODNAP-IUJXYRIYSA-N
XLogP5.17
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole with MolForge

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Related Compounds

2,5-diethyl-4-methyl-1,3-oxazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium
CID 177115599
(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol
CID 137098706

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole?
The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole (CID 177115597) is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole.
What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole?
The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole is Cc1nc(C)c(C)o1.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F.[Pd].
What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole?
The InChIKey is YPCNVBKKBODNAP-IUJXYRIYSA-N. The full InChI is InChI=1S/C6H9NO.C5H2F6O2.C5HF6O2.Pd/c1-4-5(2)8-6(3)7-4;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-3H3;1,12H;1H;/q;;-1;/b;2-1-;;.
What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole?
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole has a molecular weight of 632.67 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole is sourced from PubChem (CID 177115597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).