5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one

C7H7F3O2 — CID 57457743

IUPAC5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one
SMILESCC1(CC(F)(F)F)C=CC(=O)O1
InChIInChI=1S/C7H7F3O2/c1-6(4-7(8,9)10)3-2-5(11)12-6/h2-3H,4H2,1H3
InChIKeyYQKLRPDBGIDXDZ-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.81
Rot. Bonds1

About 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one

5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one (PubChem CID 57457743) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one.

Molecular Properties

Compound Name5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one
PubChem CID57457743
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one
SMILESCC1(CC(F)(F)F)C=CC(=O)O1
InChIInChI=1S/C7H7F3O2/c1-6(4-7(8,9)10)3-2-5(11)12-6/h2-3H,4H2,1H3
InChIKeyYQKLRPDBGIDXDZ-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one?
The IUPAC name of 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one (CID 57457743) is 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one.
What is the SMILES notation for 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one?
The canonical SMILES for 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one is CC1(CC(F)(F)F)C=CC(=O)O1.
What is the InChIKey of 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one?
The InChIKey is YQKLRPDBGIDXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c1-6(4-7(8,9)10)3-2-5(11)12-6/h2-3H,4H2,1H3.
What are the key properties of 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one?
5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one has a molecular weight of 180.12 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one is sourced from PubChem (CID 57457743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).