5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one

C14H12F2O2 — CID 15086680

IUPAC5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(/C=C/c2ccc(F)c(F)c2)=CC1=O
InChIInChI=1S/C14H12F2O2/c1-14(2)13(17)8-10(18-14)5-3-9-4-6-11(15)12(16)7-9/h3-8H,1-2H3/b5-3+
InChIKeyOZDXRDMJNNFDND-HWKANZROSA-N
MW250.24 g/mol
LogP3.24
Rot. Bonds2

About 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one

5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one (PubChem CID 15086680) has the molecular formula C14H12F2O2 and a molecular weight of 250.24 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
PubChem CID15086680
Molecular FormulaC14H12F2O2
Molecular Weight250.24 g/mol
Exact Mass250.08
IUPAC Name5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(/C=C/c2ccc(F)c(F)c2)=CC1=O
InChIInChI=1S/C14H12F2O2/c1-14(2)13(17)8-10(18-14)5-3-9-4-6-11(15)12(16)7-9/h3-8H,1-2H3/b5-3+
InChIKeyOZDXRDMJNNFDND-HWKANZROSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one (CID 15086680) is 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one is CC1(C)OC(/C=C/c2ccc(F)c(F)c2)=CC1=O.
What is the InChIKey of 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
The InChIKey is OZDXRDMJNNFDND-HWKANZROSA-N. The full InChI is InChI=1S/C14H12F2O2/c1-14(2)13(17)8-10(18-14)5-3-9-4-6-11(15)12(16)7-9/h3-8H,1-2H3/b5-3+.
What are the key properties of 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one?
5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one has a molecular weight of 250.24 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-difluorophenyl)ethenyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15086680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).