2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid

C6H4ClFO4 — CID 74926704

IUPAC2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid
SMILESO=C(O)CC1(F)C=C(Cl)C(=O)O1
InChIInChI=1S/C6H4ClFO4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)
InChIKeyBBAKTVCTZKYZGA-UHFFFAOYSA-N
MW194.54 g/mol
LogP0.81
Rot. Bonds2

About 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid

2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid (PubChem CID 74926704) has the molecular formula C6H4ClFO4 and a molecular weight of 194.54 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid
PubChem CID74926704
Molecular FormulaC6H4ClFO4
Molecular Weight194.54 g/mol
Exact Mass193.98
IUPAC Name2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid
SMILESO=C(O)CC1(F)C=C(Cl)C(=O)O1
InChIInChI=1S/C6H4ClFO4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)
InChIKeyBBAKTVCTZKYZGA-UHFFFAOYSA-N
XLogP0.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.54
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetate
CID 21145098
(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 25244291
2-Chloromuconolactone
CID 3018678
4-Fluoromuconolactone
CID 9543392
2-Chloro-4-fluoromuconolactone
CID 44123353
4-Carboxymethyl-2-chloro-4-methylbut-2-en-4-olide
CID 25201475
(+)-2-Chloromuconolactone
CID 25201600
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 35
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
CID 440410
2-[(2R)-4-fluoro-5-oxo-2H-furan-2-yl]acetic Acid
CID 9989513
2-[(2R)-4-chloro-2-fluoro-5-oxofuran-2-yl]acetic acid
CID 44123354
2-[(2S)-4-fluoro-5-oxo-2H-furan-2-yl]acetic acid
CID 101660642

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid?
The IUPAC name of 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid (CID 74926704) is 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid is O=C(O)CC1(F)C=C(Cl)C(=O)O1.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid?
The InChIKey is BBAKTVCTZKYZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFO4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10).
What are the key properties of 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid?
2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid has a molecular weight of 194.54 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-oxofuran-2-yl)acetic acid is sourced from PubChem (CID 74926704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).