2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one

C15H13F3O2 — CID 15086687

IUPAC2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one
SMILESCC1(C)OC(/C=C/c2ccc(C(F)(F)F)cc2)=CC1=O
InChIInChI=1S/C15H13F3O2/c1-14(2)13(19)9-12(20-14)8-5-10-3-6-11(7-4-10)15(16,17)18/h3-9H,1-2H3/b8-5+
InChIKeyCMNHLGIVGTTXOZ-VMPITWQZSA-N
MW282.26 g/mol
LogP3.98
Rot. Bonds2

About 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one

2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one (PubChem CID 15086687) has the molecular formula C15H13F3O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one
PubChem CID15086687
Molecular FormulaC15H13F3O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one
SMILESCC1(C)OC(/C=C/c2ccc(C(F)(F)F)cc2)=CC1=O
InChIInChI=1S/C15H13F3O2/c1-14(2)13(19)9-12(20-14)8-5-10-3-6-11(7-4-10)15(16,17)18/h3-9H,1-2H3/b8-5+
InChIKeyCMNHLGIVGTTXOZ-VMPITWQZSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one?
The IUPAC name of 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one (CID 15086687) is 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one is CC1(C)OC(/C=C/c2ccc(C(F)(F)F)cc2)=CC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one?
The InChIKey is CMNHLGIVGTTXOZ-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13F3O2/c1-14(2)13(19)9-12(20-14)8-5-10-3-6-11(7-4-10)15(16,17)18/h3-9H,1-2H3/b8-5+.
What are the key properties of 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one?
2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one has a molecular weight of 282.26 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-3-one is sourced from PubChem (CID 15086687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).