3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one

C12H9F3O2 — CID 127052391

IUPAC3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one
SMILESC=C1CC(c2cccc(C(F)(F)F)c2)OC1=O
InChIInChI=1S/C12H9F3O2/c1-7-5-10(17-11(7)16)8-3-2-4-9(6-8)12(13,14)15/h2-4,6,10H,1,5H2
InChIKeyIUWNYAWBXJHBNB-UHFFFAOYSA-N
MW242.20 g/mol
LogP3.25
Rot. Bonds1

About 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one

3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one (PubChem CID 127052391) has the molecular formula C12H9F3O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one
PubChem CID127052391
Molecular FormulaC12H9F3O2
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one
SMILESC=C1CC(c2cccc(C(F)(F)F)c2)OC1=O
InChIInChI=1S/C12H9F3O2/c1-7-5-10(17-11(7)16)8-3-2-4-9(6-8)12(13,14)15/h2-4,6,10H,1,5H2
InChIKeyIUWNYAWBXJHBNB-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 53.25
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-[3-(trifluoromethyl)phenyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one (CID 127052391) is 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one is C=C1CC(c2cccc(C(F)(F)F)c2)OC1=O.
What is the InChIKey of 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one?
The InChIKey is IUWNYAWBXJHBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2/c1-7-5-10(17-11(7)16)8-3-2-4-9(6-8)12(13,14)15/h2-4,6,10H,1,5H2.
What are the key properties of 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one?
3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one has a molecular weight of 242.20 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[3-(trifluoromethyl)phenyl]oxolan-2-one is sourced from PubChem (CID 127052391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).