4-fluoro-2,2-dimethyl-5-phenylfuran-3-one

C12H11FO2 — CID 11052783

IUPAC4-fluoro-2,2-dimethyl-5-phenylfuran-3-one
SMILESCC1(C)OC(c2ccccc2)=C(F)C1=O
InChIInChI=1S/C12H11FO2/c1-12(2)11(14)9(13)10(15-12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyWUWNVNWFNZWNEZ-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.70
Rot. Bonds1

About 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one

4-fluoro-2,2-dimethyl-5-phenylfuran-3-one (PubChem CID 11052783) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one.

Molecular Properties

Compound Name4-fluoro-2,2-dimethyl-5-phenylfuran-3-one
PubChem CID11052783
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Name4-fluoro-2,2-dimethyl-5-phenylfuran-3-one
SMILESCC1(C)OC(c2ccccc2)=C(F)C1=O
InChIInChI=1S/C12H11FO2/c1-12(2)11(14)9(13)10(15-12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyWUWNVNWFNZWNEZ-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

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(3-Oxo-5-phenyl-3H-furan-2-ylidene)-acetic acid methyl ester
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3-Benzyloxy-2-methyl-4-pyrone
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Bullatenone
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5-Methoxy-2-phenyl-7H-1-benzopyran-7-one
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Acetic acid, (3-oxo-5-phenyl-2(3H)-furanylidene)-, methyl ester
CID 703028
2-(3-(Benzyloxy)-1-propynyl)-5-methoxybenzo-1,4-quinone
CID 342086
2,5-Cyclohexadiene-1,4-dione, 2-(phenylmethoxy)-
CID 5314262
5-(4-chlorophenyl)-2,2-dimethylfuran-3(2H)-one
CID 14492343
5-Phenyl-3H-furan-2-one
CID 283743

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one?
The IUPAC name of 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one (CID 11052783) is 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one.
What is the SMILES notation for 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one?
The canonical SMILES for 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one is CC1(C)OC(c2ccccc2)=C(F)C1=O.
What is the InChIKey of 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one?
The InChIKey is WUWNVNWFNZWNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-12(2)11(14)9(13)10(15-12)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one?
4-fluoro-2,2-dimethyl-5-phenylfuran-3-one has a molecular weight of 206.22 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,2-dimethyl-5-phenylfuran-3-one is sourced from PubChem (CID 11052783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).