2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

C11H16F3NO3 — CID 76992737

IUPAC2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H16F3NO3/c1-4-5-15(6-11(12,13)14)9(16)7(2)8(3)10(17)18/h4-6H2,1-3H3,(H,17,18)
InChIKeyVUAUWQDYKSXMCG-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.21
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 76992737) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID76992737
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H16F3NO3/c1-4-5-15(6-11(12,13)14)9(16)7(2)8(3)10(17)18/h4-6H2,1-3H3,(H,17,18)
InChIKeyVUAUWQDYKSXMCG-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.21
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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Related Compounds

2-hydroxy-3,4-dimethyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
CID 118342156
2,3-Dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
CID 76991386
2,3-Dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747
2,3-Dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 76991764
2,3-Dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
CID 76991792
2,3-Dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 76992163
4-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992523
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992609
4-[Butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992736
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992837
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992916
2,3-Dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 76992958

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 76992737) is 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is VUAUWQDYKSXMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-4-5-15(6-11(12,13)14)9(16)7(2)8(3)10(17)18/h4-6H2,1-3H3,(H,17,18).
What are the key properties of 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid has a molecular weight of 267.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 76992737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).