2,2-difluoroacetic acid;ethyl 2-fluoroacetate

C6H9F3O4 — CID 174837153

IUPAC2,2-difluoroacetic acid;ethyl 2-fluoroacetate
SMILESCCOC(=O)CF.O=C(O)C(F)F
InChIInChI=1S/C4H7FO2.C2H2F2O2/c1-2-7-4(6)3-5;3-1(4)2(5)6/h2-3H2,1H3;1H,(H,5,6)
InChIKeyBPYQJMDSFWAVEF-UHFFFAOYSA-N
MW202.13 g/mol
LogP0.86
Rot. Bonds3

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

2,2-difluoroacetic acid;ethyl 2-fluoroacetate (PubChem CID 174837153) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is 2,2-difluoroacetic acid;ethyl 2-fluoroacetate.

Molecular Properties

Compound Name2,2-difluoroacetic acid;ethyl 2-fluoroacetate
PubChem CID174837153
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Name2,2-difluoroacetic acid;ethyl 2-fluoroacetate
SMILESCCOC(=O)CF.O=C(O)C(F)F
InChIInChI=1S/C4H7FO2.C2H2F2O2/c1-2-7-4(6)3-5;3-1(4)2(5)6/h2-3H2,1H3;1H,(H,5,6)
InChIKeyBPYQJMDSFWAVEF-UHFFFAOYSA-N
XLogP0.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoroacetic acid;ethyl 2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-fluoroacetate;propanoic acid
CID 175746164
2,2-difluorobutanoic acid;ethyl 2-fluoroacetate
CID 175803499
CID 118525431
CID 118525431
ethyl 2,2-difluoroacetate;2-fluorobutanoic acid
CID 175869264
2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid
CID 146317652
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
propyl 2-fluoroacetate
CID 24957
diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate
CID 166666369
ethyl 2-[(2,2-difluoroacetyl)amino]acetate
CID 103514329
ethyl 6,6-difluoro-3,5-dioxohexanoate
CID 141484387
ethoxycarbonyl 2-fluoroacetate;palladium
CID 174611584
2-fluoro-3-(2-fluoroacetyl)oxy-3-oxopropanoic acid
CID 90738293

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroacetic acid;ethyl 2-fluoroacetate?
The IUPAC name of 2,2-difluoroacetic acid;ethyl 2-fluoroacetate (CID 174837153) is 2,2-difluoroacetic acid;ethyl 2-fluoroacetate.
What is the SMILES notation for 2,2-difluoroacetic acid;ethyl 2-fluoroacetate?
The canonical SMILES for 2,2-difluoroacetic acid;ethyl 2-fluoroacetate is CCOC(=O)CF.O=C(O)C(F)F.
What is the InChIKey of 2,2-difluoroacetic acid;ethyl 2-fluoroacetate?
The InChIKey is BPYQJMDSFWAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO2.C2H2F2O2/c1-2-7-4(6)3-5;3-1(4)2(5)6/h2-3H2,1H3;1H,(H,5,6).
What are the key properties of 2,2-difluoroacetic acid;ethyl 2-fluoroacetate?
2,2-difluoroacetic acid;ethyl 2-fluoroacetate has a molecular weight of 202.13 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroacetic acid;ethyl 2-fluoroacetate is sourced from PubChem (CID 174837153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).