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

C9H12F3NO3 — CID 76991764

IUPAC2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-5(6(2)8(15)16)7(14)13(3)4-9(10,11)12/h4H2,1-3H3,(H,15,16)
InChIKeyRQKARDBSSGVWPW-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.43
Rot. Bonds3

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

2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 76991764) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
PubChem CID76991764
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-5(6(2)8(15)16)7(14)13(3)4-9(10,11)12/h4H2,1-3H3,(H,15,16)
InChIKeyRQKARDBSSGVWPW-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (CID 76991764) is 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic 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-oxobut-2-enoic acid?
The InChIKey is RQKARDBSSGVWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-5(6(2)8(15)16)7(14)13(3)4-9(10,11)12/h4H2,1-3H3,(H,15,16).
What are the key properties of 2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.43, 3 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-oxobut-2-enoic acid is sourced from PubChem (CID 76991764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).