3-methylidene-5-(trifluoromethyl)oxolan-2-one

C6H5F3O2 — CID 10975841

IUPAC3-methylidene-5-(trifluoromethyl)oxolan-2-one
SMILESC=C1CC(C(F)(F)F)OC1=O
InChIInChI=1S/C6H5F3O2/c1-3-2-4(6(7,8)9)11-5(3)10/h4H,1-2H2
InChIKeyIXWYGFLTBCVTTH-UHFFFAOYSA-N
MW166.10 g/mol
LogP1.42
Rot. Bonds

About 3-methylidene-5-(trifluoromethyl)oxolan-2-one

3-methylidene-5-(trifluoromethyl)oxolan-2-one (PubChem CID 10975841) has the molecular formula C6H5F3O2 and a molecular weight of 166.10 g/mol. Its IUPAC name is 3-methylidene-5-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-(trifluoromethyl)oxolan-2-one
PubChem CID10975841
Molecular FormulaC6H5F3O2
Molecular Weight166.10 g/mol
Exact Mass166.02
IUPAC Name3-methylidene-5-(trifluoromethyl)oxolan-2-one
SMILESC=C1CC(C(F)(F)F)OC1=O
InChIInChI=1S/C6H5F3O2/c1-3-2-4(6(7,8)9)11-5(3)10/h4H,1-2H2
InChIKeyIXWYGFLTBCVTTH-UHFFFAOYSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-(trifluoromethyl)oxolan-2-one?
The IUPAC name of 3-methylidene-5-(trifluoromethyl)oxolan-2-one (CID 10975841) is 3-methylidene-5-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for 3-methylidene-5-(trifluoromethyl)oxolan-2-one is C=C1CC(C(F)(F)F)OC1=O.
What is the InChIKey of 3-methylidene-5-(trifluoromethyl)oxolan-2-one?
The InChIKey is IXWYGFLTBCVTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O2/c1-3-2-4(6(7,8)9)11-5(3)10/h4H,1-2H2.
What are the key properties of 3-methylidene-5-(trifluoromethyl)oxolan-2-one?
3-methylidene-5-(trifluoromethyl)oxolan-2-one has a molecular weight of 166.10 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 10975841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).