3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

C6H8F3NO3 — CID 62231102

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C6H8F3NO3/c1-10(3-6(7,8)9)4(11)2-5(12)13/h2-3H2,1H3,(H,12,13)
InChIKeyLLHKJFNSRUVHBP-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.48
Rot. Bonds3

About 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (PubChem CID 62231102) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
PubChem CID62231102
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C6H8F3NO3/c1-10(3-6(7,8)9)4(11)2-5(12)13/h2-3H2,1H3,(H,12,13)
InChIKeyLLHKJFNSRUVHBP-UHFFFAOYSA-N
XLogP0.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (CID 62231102) is 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is CN(CC(F)(F)F)C(=O)CC(=O)O.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The InChIKey is LLHKJFNSRUVHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-10(3-6(7,8)9)4(11)2-5(12)13/h2-3H2,1H3,(H,12,13).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62231102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).