5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one

C13H10BrF3O2 — CID 147683506

IUPAC5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
SMILESC=C1CC(CBr)(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C13H10BrF3O2/c1-8-6-12(7-14,19-11(8)18)9-2-4-10(5-3-9)13(15,16)17/h2-5H,1,6-7H2
InChIKeyGPOQJNFVLLJSTE-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.80
Rot. Bonds2

About 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one

5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one (PubChem CID 147683506) has the molecular formula C13H10BrF3O2 and a molecular weight of 335.12 g/mol. Its IUPAC name is 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one.

Molecular Properties

Compound Name5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
PubChem CID147683506
Molecular FormulaC13H10BrF3O2
Molecular Weight335.12 g/mol
Exact Mass333.98
IUPAC Name5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
SMILESC=C1CC(CBr)(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C13H10BrF3O2/c1-8-6-12(7-14,19-11(8)18)9-2-4-10(5-3-9)13(15,16)17/h2-5H,1,6-7H2
InChIKeyGPOQJNFVLLJSTE-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The IUPAC name of 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one (CID 147683506) is 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one.
What is the SMILES notation for 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The canonical SMILES for 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one is C=C1CC(CBr)(c2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The InChIKey is GPOQJNFVLLJSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O2/c1-8-6-12(7-14,19-11(8)18)9-2-4-10(5-3-9)13(15,16)17/h2-5H,1,6-7H2.
What are the key properties of 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one?
5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one has a molecular weight of 335.12 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one is sourced from PubChem (CID 147683506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).