3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid

C8H12F3NO3 — CID 62229905

IUPAC3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C8H12F3NO3/c1-2-3-12(5-8(9,10)11)6(13)4-7(14)15/h2-5H2,1H3,(H,14,15)
InChIKeyZUSHLKQHLOTFBI-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.26
Rot. Bonds5

About 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid

3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid (PubChem CID 62229905) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid
PubChem CID62229905
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C8H12F3NO3/c1-2-3-12(5-8(9,10)11)6(13)4-7(14)15/h2-5H2,1H3,(H,14,15)
InChIKeyZUSHLKQHLOTFBI-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506159
3-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 61000945
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 54898493
3-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 55049253
3-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 55049303
3-Oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 55049397
3-(Dimethylamino)-2-fluoro-3-oxopropanoic acid
CID 55303453
3-[Tert-butyl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 60827462
3-[Propan-2-yl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 60830207
3-[Methyl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 60988390
3-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 60989648
3-(2,2,2-Trifluoro-n-isopropylacetamido)propanoic acid
CID 61000336

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid?
The IUPAC name of 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid (CID 62229905) is 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid?
The canonical SMILES for 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid is CCCN(CC(F)(F)F)C(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid?
The InChIKey is ZUSHLKQHLOTFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-2-3-12(5-8(9,10)11)6(13)4-7(14)15/h2-5H2,1H3,(H,14,15).
What are the key properties of 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid?
3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid is sourced from PubChem (CID 62229905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).