ethyl 2,2-difluoroacetate;2-fluorobutanoic acid

C8H13F3O4 — CID 175869264

IUPACethyl 2,2-difluoroacetate;2-fluorobutanoic acid
SMILESCCC(F)C(=O)O.CCOC(=O)C(F)F
InChIInChI=1S/C4H6F2O2.C4H7FO2/c1-2-8-4(7)3(5)6;1-2-3(5)4(6)7/h3H,2H2,1H3;3H,2H2,1H3,(H,6,7)
InChIKeyUJRHVJYSDMRFLP-UHFFFAOYSA-N
MW230.18 g/mol
LogP1.63
Rot. Bonds4

About ethyl 2,2-difluoroacetate;2-fluorobutanoic acid

ethyl 2,2-difluoroacetate;2-fluorobutanoic acid (PubChem CID 175869264) has the molecular formula C8H13F3O4 and a molecular weight of 230.18 g/mol. Its IUPAC name is ethyl 2,2-difluoroacetate;2-fluorobutanoic acid.

Molecular Properties

Compound Nameethyl 2,2-difluoroacetate;2-fluorobutanoic acid
PubChem CID175869264
Molecular FormulaC8H13F3O4
Molecular Weight230.18 g/mol
Exact Mass230.08
IUPAC Nameethyl 2,2-difluoroacetate;2-fluorobutanoic acid
SMILESCCC(F)C(=O)O.CCOC(=O)C(F)F
InChIInChI=1S/C4H6F2O2.C4H7FO2/c1-2-8-4(7)3(5)6;1-2-3(5)4(6)7/h3H,2H2,1H3;3H,2H2,1H3,(H,6,7)
InChIKeyUJRHVJYSDMRFLP-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2,3-difluoropropanoate
CID 129363096
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
diethyl 2,3-difluorobutanedioate
CID 12868425
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl 2,4,4-trifluorobutanoate
CID 142778166
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
copper;2,2-difluoroacetic acid
CID 88507984
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
triethyl butane-1,1,2-tricarboxylate
CID 21331229
ethyl (2R)-2-fluoroheptanoate
CID 102068873

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoroacetate;2-fluorobutanoic acid?
The IUPAC name of ethyl 2,2-difluoroacetate;2-fluorobutanoic acid (CID 175869264) is ethyl 2,2-difluoroacetate;2-fluorobutanoic acid.
What is the SMILES notation for ethyl 2,2-difluoroacetate;2-fluorobutanoic acid?
The canonical SMILES for ethyl 2,2-difluoroacetate;2-fluorobutanoic acid is CCC(F)C(=O)O.CCOC(=O)C(F)F.
What is the InChIKey of ethyl 2,2-difluoroacetate;2-fluorobutanoic acid?
The InChIKey is UJRHVJYSDMRFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O2.C4H7FO2/c1-2-8-4(7)3(5)6;1-2-3(5)4(6)7/h3H,2H2,1H3;3H,2H2,1H3,(H,6,7).
What are the key properties of ethyl 2,2-difluoroacetate;2-fluorobutanoic acid?
ethyl 2,2-difluoroacetate;2-fluorobutanoic acid has a molecular weight of 230.18 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoroacetate;2-fluorobutanoic acid is sourced from PubChem (CID 175869264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).