cyclobuten-1-yl 2,2,2-trifluoroacetate

C6H5F3O2 — CID 87486190

IUPACcyclobuten-1-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1=CCC1)C(F)(F)F
InChIInChI=1S/C6H5F3O2/c7-6(8,9)5(10)11-4-2-1-3-4/h2H,1,3H2
InChIKeyNRQICXUVCWIMPA-UHFFFAOYSA-N
MW166.10 g/mol
LogP1.77
Rot. Bonds1

About cyclobuten-1-yl 2,2,2-trifluoroacetate

cyclobuten-1-yl 2,2,2-trifluoroacetate (PubChem CID 87486190) has the molecular formula C6H5F3O2 and a molecular weight of 166.10 g/mol. Its IUPAC name is cyclobuten-1-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namecyclobuten-1-yl 2,2,2-trifluoroacetate
PubChem CID87486190
Molecular FormulaC6H5F3O2
Molecular Weight166.10 g/mol
Exact Mass166.02
IUPAC Namecyclobuten-1-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1=CCC1)C(F)(F)F
InChIInChI=1S/C6H5F3O2/c7-6(8,9)5(10)11-4-2-1-3-4/h2H,1,3H2
InChIKeyNRQICXUVCWIMPA-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclobuten-1-yl 2,2,2-trifluoroacetate?
The IUPAC name of cyclobuten-1-yl 2,2,2-trifluoroacetate (CID 87486190) is cyclobuten-1-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for cyclobuten-1-yl 2,2,2-trifluoroacetate?
The canonical SMILES for cyclobuten-1-yl 2,2,2-trifluoroacetate is O=C(OC1=CCC1)C(F)(F)F.
What is the InChIKey of cyclobuten-1-yl 2,2,2-trifluoroacetate?
The InChIKey is NRQICXUVCWIMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O2/c7-6(8,9)5(10)11-4-2-1-3-4/h2H,1,3H2.
What are the key properties of cyclobuten-1-yl 2,2,2-trifluoroacetate?
cyclobuten-1-yl 2,2,2-trifluoroacetate has a molecular weight of 166.10 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobuten-1-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87486190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).