3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one

C8H6F6O2 — CID 101337502

IUPAC3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one
SMILESCCOC1=CC(=O)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6O2/c1-2-16-5-3-4(15)6(5,7(9,10)11)8(12,13)14/h3H,2H2,1H3
InChIKeySCMOWMWKLKCNQA-UHFFFAOYSA-N
MW248.12 g/mol
LogP2.60
Rot. Bonds2

About 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one

3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one (PubChem CID 101337502) has the molecular formula C8H6F6O2 and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one
PubChem CID101337502
Molecular FormulaC8H6F6O2
Molecular Weight248.12 g/mol
Exact Mass248.03
IUPAC Name3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one
SMILESCCOC1=CC(=O)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6O2/c1-2-16-5-3-4(15)6(5,7(9,10)11)8(12,13)14/h3H,2H2,1H3
InChIKeySCMOWMWKLKCNQA-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one?
The IUPAC name of 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one (CID 101337502) is 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one?
The canonical SMILES for 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one is CCOC1=CC(=O)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one?
The InChIKey is SCMOWMWKLKCNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O2/c1-2-16-5-3-4(15)6(5,7(9,10)11)8(12,13)14/h3H,2H2,1H3.
What are the key properties of 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one?
3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one has a molecular weight of 248.12 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one is sourced from PubChem (CID 101337502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).