4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione

C9H8F2O3 — CID 102033516

IUPAC4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
SMILESCC(F)(F)C(=O)CC(=O)c1ccco1
InChIInChI=1S/C9H8F2O3/c1-9(10,11)8(13)5-6(12)7-3-2-4-14-7/h2-4H,5H2,1H3
InChIKeyHACZHHUHPWEWKR-UHFFFAOYSA-N
MW202.16 g/mol
LogP2.08
Rot. Bonds4

About 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione

4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione (PubChem CID 102033516) has the molecular formula C9H8F2O3 and a molecular weight of 202.16 g/mol. Its IUPAC name is 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
PubChem CID102033516
Molecular FormulaC9H8F2O3
Molecular Weight202.16 g/mol
Exact Mass202.04
IUPAC Name4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
SMILESCC(F)(F)C(=O)CC(=O)c1ccco1
InChIInChI=1S/C9H8F2O3/c1-9(10,11)8(13)5-6(12)7-3-2-4-14-7/h2-4H,5H2,1H3
InChIKeyHACZHHUHPWEWKR-UHFFFAOYSA-N
XLogP2.08
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 52.08
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

4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
4,4,5,5,6,6,6-heptafluoro-1-(furan-2-yl)hexane-1,3-dione;nickel
CID 54608465
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868
4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one
CID 170314111
1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 62875308
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
1-(furan-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60892744
1-(furan-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 55140385
N-(4,4,4-trifluoro-3,3-dimethylbutyl)furan-2-carboxamide
CID 122159869

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione (CID 102033516) is 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione is CC(F)(F)C(=O)CC(=O)c1ccco1.
What is the InChIKey of 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione?
The InChIKey is HACZHHUHPWEWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O3/c1-9(10,11)8(13)5-6(12)7-3-2-4-14-7/h2-4H,5H2,1H3.
What are the key properties of 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione?
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione has a molecular weight of 202.16 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione is sourced from PubChem (CID 102033516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).