diethyl 2,3-difluorobutanedioate

C8H12F2O4 — CID 12868425

IUPACdiethyl 2,3-difluorobutanedioate
SMILESCCOC(=O)C(F)C(F)C(=O)OCC
InChIInChI=1S/C8H12F2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6H,3-4H2,1-2H3
InChIKeyZUCCDLPTVDWFAQ-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.79
Rot. Bonds5

About diethyl 2,3-difluorobutanedioate

diethyl 2,3-difluorobutanedioate (PubChem CID 12868425) has the molecular formula C8H12F2O4 and a molecular weight of 210.18 g/mol. Its IUPAC name is diethyl 2,3-difluorobutanedioate.

Molecular Properties

Compound Namediethyl 2,3-difluorobutanedioate
PubChem CID12868425
Molecular FormulaC8H12F2O4
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Namediethyl 2,3-difluorobutanedioate
SMILESCCOC(=O)C(F)C(F)C(=O)OCC
InChIInChI=1S/C8H12F2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6H,3-4H2,1-2H3
InChIKeyZUCCDLPTVDWFAQ-UHFFFAOYSA-N
XLogP0.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-2-fluoro-3-hydroxybutanoate
CID 97048138
ethyl 2,3,5-trifluoropentanoate
CID 174529809
ethyl (3R)-3-amino-2,4,4,4-tetrafluorobutanoate
CID 171247408
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
ethyl 3-cyclopropyl-2-fluoro-3-hydroxypropanoate
CID 79367296
ethyl (2R,3R,4R)-2-fluoro-3,4,5-trihydroxypentanoate
CID 131864124
ethyl 2-fluoro-3-methylpent-4-enoate
CID 86259333
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
ethyl 2,4,4-trifluorobutanoate
CID 142778166
ethyl 2-fluoro-2-triethylsilylacetate
CID 174297948
ethyl 2-fluoro-2-propan-2-yloxyacetate
CID 79357119
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-difluorobutanedioate?
The IUPAC name of diethyl 2,3-difluorobutanedioate (CID 12868425) is diethyl 2,3-difluorobutanedioate.
What is the SMILES notation for diethyl 2,3-difluorobutanedioate?
The canonical SMILES for diethyl 2,3-difluorobutanedioate is CCOC(=O)C(F)C(F)C(=O)OCC.
What is the InChIKey of diethyl 2,3-difluorobutanedioate?
The InChIKey is ZUCCDLPTVDWFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 2,3-difluorobutanedioate?
diethyl 2,3-difluorobutanedioate has a molecular weight of 210.18 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-difluorobutanedioate is sourced from PubChem (CID 12868425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).