ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one

C8H12F3NO3 — CID 174637252

IUPACethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one
SMILESCCOC(=O)C(F)(F)F.O=C1CCCN1
InChIInChI=1S/C4H5F3O2.C4H7NO/c1-2-9-3(8)4(5,6)7;6-4-2-1-3-5-4/h2H2,1H3;1-3H2,(H,5,6)
InChIKeyGMIKMQHMDBEGHE-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds1

About ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one

ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one (PubChem CID 174637252) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one
PubChem CID174637252
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Nameethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one
SMILESCCOC(=O)C(F)(F)F.O=C1CCCN1
InChIInChI=1S/C4H5F3O2.C4H7NO/c1-2-9-3(8)4(5,6)7;6-4-2-1-3-5-4/h2H2,1H3;1-3H2,(H,5,6)
InChIKeyGMIKMQHMDBEGHE-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one?
The IUPAC name of ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one (CID 174637252) is ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one.
What is the SMILES notation for ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one?
The canonical SMILES for ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one is CCOC(=O)C(F)(F)F.O=C1CCCN1.
What is the InChIKey of ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one?
The InChIKey is GMIKMQHMDBEGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O2.C4H7NO/c1-2-9-3(8)4(5,6)7;6-4-2-1-3-5-4/h2H2,1H3;1-3H2,(H,5,6).
What are the key properties of ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one?
ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one has a molecular weight of 227.18 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trifluoroacetate;pyrrolidin-2-one is sourced from PubChem (CID 174637252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).