nickel;prop-2-enyl 2,2,2-trifluoroacetate

C5H5F3NiO2 — CID 88780784

IUPACnickel;prop-2-enyl 2,2,2-trifluoroacetate
SMILESC=CCOC(=O)C(F)(F)F.[Ni]
InChIInChI=1S/C5H5F3O2.Ni/c1-2-3-10-4(9)5(6,7)8;/h2H,1,3H2;
InChIKeyMKCFRSPFEHIFML-UHFFFAOYSA-N
MW212.78 g/mol
LogP1.28
Rot. Bonds2

About nickel;prop-2-enyl 2,2,2-trifluoroacetate

nickel;prop-2-enyl 2,2,2-trifluoroacetate (PubChem CID 88780784) has the molecular formula C5H5F3NiO2 and a molecular weight of 212.78 g/mol. Its IUPAC name is nickel;prop-2-enyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namenickel;prop-2-enyl 2,2,2-trifluoroacetate
PubChem CID88780784
Molecular FormulaC5H5F3NiO2
Molecular Weight212.78 g/mol
Exact Mass211.96
IUPAC Namenickel;prop-2-enyl 2,2,2-trifluoroacetate
SMILESC=CCOC(=O)C(F)(F)F.[Ni]
InChIInChI=1S/C5H5F3O2.Ni/c1-2-3-10-4(9)5(6,7)8;/h2H,1,3H2;
InChIKeyMKCFRSPFEHIFML-UHFFFAOYSA-N
XLogP1.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.78
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel;prop-2-enyl 2,2,2-trifluoroacetate?
The IUPAC name of nickel;prop-2-enyl 2,2,2-trifluoroacetate (CID 88780784) is nickel;prop-2-enyl 2,2,2-trifluoroacetate.
What is the SMILES notation for nickel;prop-2-enyl 2,2,2-trifluoroacetate?
The canonical SMILES for nickel;prop-2-enyl 2,2,2-trifluoroacetate is C=CCOC(=O)C(F)(F)F.[Ni].
What is the InChIKey of nickel;prop-2-enyl 2,2,2-trifluoroacetate?
The InChIKey is MKCFRSPFEHIFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2.Ni/c1-2-3-10-4(9)5(6,7)8;/h2H,1,3H2;.
What are the key properties of nickel;prop-2-enyl 2,2,2-trifluoroacetate?
nickel;prop-2-enyl 2,2,2-trifluoroacetate has a molecular weight of 212.78 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;prop-2-enyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 88780784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).