fluoro 4-amino-2,2-difluoro-4-oxobutanoate

C4H4F3NO3 — CID 87725843

IUPACfluoro 4-amino-2,2-difluoro-4-oxobutanoate
SMILESNC(=O)CC(F)(F)C(=O)OF
InChIInChI=1S/C4H4F3NO3/c5-4(6,1-2(8)9)3(10)11-7/h1H2,(H2,8,9)
InChIKeyJFOLYBPNNUVIJK-UHFFFAOYSA-N
MW171.07 g/mol
LogP-0.08
Rot. Bonds3

About fluoro 4-amino-2,2-difluoro-4-oxobutanoate

fluoro 4-amino-2,2-difluoro-4-oxobutanoate (PubChem CID 87725843) has the molecular formula C4H4F3NO3 and a molecular weight of 171.07 g/mol. Its IUPAC name is fluoro 4-amino-2,2-difluoro-4-oxobutanoate.

Molecular Properties

Compound Namefluoro 4-amino-2,2-difluoro-4-oxobutanoate
PubChem CID87725843
Molecular FormulaC4H4F3NO3
Molecular Weight171.07 g/mol
Exact Mass171.01
IUPAC Namefluoro 4-amino-2,2-difluoro-4-oxobutanoate
SMILESNC(=O)CC(F)(F)C(=O)OF
InChIInChI=1S/C4H4F3NO3/c5-4(6,1-2(8)9)3(10)11-7/h1H2,(H2,8,9)
InChIKeyJFOLYBPNNUVIJK-UHFFFAOYSA-N
XLogP-0.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
fluoro 2,3,3,3-tetrafluoro-2-(fluoromethyl)propanoate
CID 174409170
fluoro 2-fluoro-2-(trifluoromethyl)butanoate
CID 57470647
2,2,4,4-tetrafluorohexanediamide
CID 167618234
3,3,3-trifluoropropanamide;trimethylsilane
CID 174372455
ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate
CID 162537304
copper;fluoro 2,2,4,4,4-pentafluoro-3-oxobutanoate
CID 87233917
difluoro 2,2-dichloro-3,3-difluorobutanedioate
CID 174892159
3-(2-amino-2-oxoethyl)-3-methylpentanediamide
CID 86237649
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
ethyl 2,2-difluoro-12-hydroxydodecanoate
CID 15076440

Frequently Asked Questions

What is the IUPAC name of fluoro 4-amino-2,2-difluoro-4-oxobutanoate?
The IUPAC name of fluoro 4-amino-2,2-difluoro-4-oxobutanoate (CID 87725843) is fluoro 4-amino-2,2-difluoro-4-oxobutanoate.
What is the SMILES notation for fluoro 4-amino-2,2-difluoro-4-oxobutanoate?
The canonical SMILES for fluoro 4-amino-2,2-difluoro-4-oxobutanoate is NC(=O)CC(F)(F)C(=O)OF.
What is the InChIKey of fluoro 4-amino-2,2-difluoro-4-oxobutanoate?
The InChIKey is JFOLYBPNNUVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO3/c5-4(6,1-2(8)9)3(10)11-7/h1H2,(H2,8,9).
What are the key properties of fluoro 4-amino-2,2-difluoro-4-oxobutanoate?
fluoro 4-amino-2,2-difluoro-4-oxobutanoate has a molecular weight of 171.07 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-amino-2,2-difluoro-4-oxobutanoate is sourced from PubChem (CID 87725843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).