2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

C9H14F3NO3 — CID 103496646

IUPAC2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-5(6(2)8(15)16)7(14)13(3)4-9(10,11)12/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyDFIWRYSZQORWAS-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.36
Rot. Bonds4

About 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (PubChem CID 103496646) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
PubChem CID103496646
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-5(6(2)8(15)16)7(14)13(3)4-9(10,11)12/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyDFIWRYSZQORWAS-UHFFFAOYSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (CID 103496646) is 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The InChIKey is DFIWRYSZQORWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(6(2)8(15)16)7(14)13(3)4-9(10,11)12/h5-6H,4H2,1-3H3,(H,15,16).
What are the key properties of 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 103496646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).