2,2-difluorobutanoic acid;ethyl 2-fluoroacetate

C8H13F3O4 — CID 175803499

IUPAC2,2-difluorobutanoic acid;ethyl 2-fluoroacetate
SMILESCCC(F)(F)C(=O)O.CCOC(=O)CF
InChIInChI=1S/C4H6F2O2.C4H7FO2/c1-2-4(5,6)3(7)8;1-2-7-4(6)3-5/h2H2,1H3,(H,7,8);2-3H2,1H3
InChIKeyMMUHPIFFBINENF-UHFFFAOYSA-N
MW230.18 g/mol
LogP1.64
Rot. Bonds4

About 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate

2,2-difluorobutanoic acid;ethyl 2-fluoroacetate (PubChem CID 175803499) has the molecular formula C8H13F3O4 and a molecular weight of 230.18 g/mol. Its IUPAC name is 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate.

Molecular Properties

Compound Name2,2-difluorobutanoic acid;ethyl 2-fluoroacetate
PubChem CID175803499
Molecular FormulaC8H13F3O4
Molecular Weight230.18 g/mol
Exact Mass230.08
IUPAC Name2,2-difluorobutanoic acid;ethyl 2-fluoroacetate
SMILESCCC(F)(F)C(=O)O.CCOC(=O)CF
InChIInChI=1S/C4H6F2O2.C4H7FO2/c1-2-4(5,6)3(7)8;1-2-7-4(6)3-5/h2H2,1H3,(H,7,8);2-3H2,1H3
InChIKeyMMUHPIFFBINENF-UHFFFAOYSA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoroacetate;propanoic acid
CID 175746164
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
propyl 2-fluoroacetate
CID 24957
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
2-ethoxyethyl 2-fluoroacetate
CID 88537895
ethoxycarbonyl 2-fluoroacetate;palladium
CID 174611584
calcium;ethyl propanoate;hydride
CID 173132885
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate?
The IUPAC name of 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate (CID 175803499) is 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate.
What is the SMILES notation for 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate?
The canonical SMILES for 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate is CCC(F)(F)C(=O)O.CCOC(=O)CF.
What is the InChIKey of 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate?
The InChIKey is MMUHPIFFBINENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O2.C4H7FO2/c1-2-4(5,6)3(7)8;1-2-7-4(6)3-5/h2H2,1H3,(H,7,8);2-3H2,1H3.
What are the key properties of 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate?
2,2-difluorobutanoic acid;ethyl 2-fluoroacetate has a molecular weight of 230.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutanoic acid;ethyl 2-fluoroacetate is sourced from PubChem (CID 175803499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).