(2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate

C7H8F2O4 — CID 58225848

IUPAC(2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate
SMILESCC1OC(=O)CC1OC(=O)C(F)F
InChIInChI=1S/C7H8F2O4/c1-3-4(2-5(10)12-3)13-7(11)6(8)9/h3-4,6H,2H2,1H3
InChIKeyIRLCIQKWIGTUSM-UHFFFAOYSA-N
MW194.13 g/mol
LogP0.50
Rot. Bonds2

About (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate

(2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate (PubChem CID 58225848) has the molecular formula C7H8F2O4 and a molecular weight of 194.13 g/mol. Its IUPAC name is (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate
PubChem CID58225848
Molecular FormulaC7H8F2O4
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Name(2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate
SMILESCC1OC(=O)CC1OC(=O)C(F)F
InChIInChI=1S/C7H8F2O4/c1-3-4(2-5(10)12-3)13-7(11)6(8)9/h3-4,6H,2H2,1H3
InChIKeyIRLCIQKWIGTUSM-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-2-methyl-5-oxooxolan-3-yl] acetate
CID 11355638
(2-Methyl-5-oxooxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760163
(2-Methyl-5-oxooxolan-3-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760164
(5-Oxooxolan-3-yl) 2,2-difluoroacetate
CID 58225772
CID 58995247
CID 58995247
(2-Methyl-5-oxooxolan-3-yl) 2,2-difluoropropanoate
CID 59602386
(5-Oxooxolan-3-yl) 2,2-difluoropropanoate
CID 59602405
(5-Oxooxolan-2-yl)methyl 2,2-difluoropropanoate
CID 59602483
ethyl 2-fluoro-2-[(2R,3S)-4,4,5,5-tetrafluoro-3-(trifluoromethoxy)oxolan-2-yl]acetate
CID 60024872
(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one
CID 66807272
[(2R)-3-acetyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl acetate
CID 68018039
(3R)-4-butoxy-3-fluoro-5-methyloxolan-2-one
CID 68038493

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate?
The IUPAC name of (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate (CID 58225848) is (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate.
What is the SMILES notation for (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate?
The canonical SMILES for (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate is CC1OC(=O)CC1OC(=O)C(F)F.
What is the InChIKey of (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate?
The InChIKey is IRLCIQKWIGTUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O4/c1-3-4(2-5(10)12-3)13-7(11)6(8)9/h3-4,6H,2H2,1H3.
What are the key properties of (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate?
(2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate has a molecular weight of 194.13 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxooxolan-3-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58225848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).