1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione

C16H15FO3 — CID 115994532

IUPAC1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione
SMILESCc1cc(C(=O)C(C)C(=O)c2ccccc2F)c(C)o1
InChIInChI=1S/C16H15FO3/c1-9-8-13(11(3)20-9)16(19)10(2)15(18)12-6-4-5-7-14(12)17/h4-8,10H,1-3H3
InChIKeyPCZDSMSQMASJAY-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.74
Rot. Bonds4

About 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione

1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione (PubChem CID 115994532) has the molecular formula C16H15FO3 and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione
PubChem CID115994532
Molecular FormulaC16H15FO3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione
SMILESCc1cc(C(=O)C(C)C(=O)c2ccccc2F)c(C)o1
InChIInChI=1S/C16H15FO3/c1-9-8-13(11(3)20-9)16(19)10(2)15(18)12-6-4-5-7-14(12)17/h4-8,10H,1-3H3
InChIKeyPCZDSMSQMASJAY-UHFFFAOYSA-N
XLogP3.74
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylfuran-3-yl)sulfonyl-2-fluorobenzamide
CID 86782476
N-[(3R)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-fluorobenzamide
CID 97042845
3-(2-fluorophenyl)-2-methyl-3-oxopropanal
CID 112677228
1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 82967731
3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334213
N-[(E)-(2-fluorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6893755
N-[(Z)-(2-fluorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 5412703
2,5-dimethyl-N'-(2-methylbenzoyl)furan-3-carbohydrazide
CID 7808967
1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 62913901
(2,5-dimethylfuran-3-yl)-[4-(2-fluoroanilino)piperidin-1-yl]methanone
CID 71998532
N-[(Z)-1-(2,5-dimethylfuran-3-yl)ethylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9316839
N-[1-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55331925

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione (CID 115994532) is 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione is Cc1cc(C(=O)C(C)C(=O)c2ccccc2F)c(C)o1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione?
The InChIKey is PCZDSMSQMASJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3/c1-9-8-13(11(3)20-9)16(19)10(2)15(18)12-6-4-5-7-14(12)17/h4-8,10H,1-3H3.
What are the key properties of 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione?
1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione has a molecular weight of 274.29 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)-3-(2-fluorophenyl)-2-methylpropane-1,3-dione is sourced from PubChem (CID 115994532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).