2-amino-4,4,4-trifluoro-3-oxobutanoic acid

C4H4F3NO3 — CID 23453164

IUPAC2-amino-4,4,4-trifluoro-3-oxobutanoic acid
SMILESNC(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C4H4F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1H,8H2,(H,10,11)
InChIKeyIBESMUIXCWIRDY-UHFFFAOYSA-N
MW171.07 g/mol
LogP-0.47
Rot. Bonds2

About 2-amino-4,4,4-trifluoro-3-oxobutanoic acid

2-amino-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 23453164) has the molecular formula C4H4F3NO3 and a molecular weight of 171.07 g/mol. Its IUPAC name is 2-amino-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID23453164
Molecular FormulaC4H4F3NO3
Molecular Weight171.07 g/mol
Exact Mass171.01
IUPAC Name2-amino-4,4,4-trifluoro-3-oxobutanoic acid
SMILESNC(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C4H4F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1H,8H2,(H,10,11)
InChIKeyIBESMUIXCWIRDY-UHFFFAOYSA-N
XLogP-0.47
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
CID 124559893
(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid
CID 98469172
bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid
CID 170987623
3-amino-4-bromo-1,1,1-trifluorobutan-2-one
CID 19904779
2-amino-3-fluorobut-3-enoic acid
CID 3081008
(2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid
CID 123386173
copper;2,2-difluoroacetic acid
CID 88507984
2,2-difluoroacetic acid;gallane
CID 173230413
alumane;1,1,1,3,5,5-hexafluoropentane-2,4-dione
CID 174770682
(2S)-2,3,3,3-tetrafluoropropanamide
CID 7005133
3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one
CID 162585373
(2R)-2-amino-3,3-difluoropentanedioic acid
CID 21120526

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-amino-4,4,4-trifluoro-3-oxobutanoic acid (CID 23453164) is 2-amino-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-amino-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-amino-4,4,4-trifluoro-3-oxobutanoic acid is NC(C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-amino-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is IBESMUIXCWIRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1H,8H2,(H,10,11).
What are the key properties of 2-amino-4,4,4-trifluoro-3-oxobutanoic acid?
2-amino-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 171.07 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 23453164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).