ethyl 2,2,2-trifluoroacetate;1-methylimidazole

C8H11F3N2O2 — CID 67633339

IUPACethyl 2,2,2-trifluoroacetate;1-methylimidazole
SMILESCCOC(=O)C(F)(F)F.Cn1ccnc1
InChIInChI=1S/C4H5F3O2.C4H6N2/c1-2-9-3(8)4(5,6)7;1-6-3-2-5-4-6/h2H2,1H3;2-4H,1H3
InChIKeyVYDPMKXNALSWPG-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.53
Rot. Bonds1

About ethyl 2,2,2-trifluoroacetate;1-methylimidazole

ethyl 2,2,2-trifluoroacetate;1-methylimidazole (PubChem CID 67633339) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroacetate;1-methylimidazole.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroacetate;1-methylimidazole
PubChem CID67633339
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Nameethyl 2,2,2-trifluoroacetate;1-methylimidazole
SMILESCCOC(=O)C(F)(F)F.Cn1ccnc1
InChIInChI=1S/C4H5F3O2.C4H6N2/c1-2-9-3(8)4(5,6)7;1-6-3-2-5-4-6/h2H2,1H3;2-4H,1H3
InChIKeyVYDPMKXNALSWPG-UHFFFAOYSA-N
XLogP1.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trifluoroacetate;1-methylimidazole?
The IUPAC name of ethyl 2,2,2-trifluoroacetate;1-methylimidazole (CID 67633339) is ethyl 2,2,2-trifluoroacetate;1-methylimidazole.
What is the SMILES notation for ethyl 2,2,2-trifluoroacetate;1-methylimidazole?
The canonical SMILES for ethyl 2,2,2-trifluoroacetate;1-methylimidazole is CCOC(=O)C(F)(F)F.Cn1ccnc1.
What is the InChIKey of ethyl 2,2,2-trifluoroacetate;1-methylimidazole?
The InChIKey is VYDPMKXNALSWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O2.C4H6N2/c1-2-9-3(8)4(5,6)7;1-6-3-2-5-4-6/h2H2,1H3;2-4H,1H3.
What are the key properties of ethyl 2,2,2-trifluoroacetate;1-methylimidazole?
ethyl 2,2,2-trifluoroacetate;1-methylimidazole has a molecular weight of 224.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trifluoroacetate;1-methylimidazole is sourced from PubChem (CID 67633339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).