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

C10H14F3NO3 — CID 76993069

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-4-14(5-10(11,12)13)8(15)6(2)7(3)9(16)17/h4-5H2,1-3H3,(H,16,17)
InChIKeyQVGNXRSTWNSDHH-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.82
Rot. Bonds4

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

4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993069) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993069
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-4-14(5-10(11,12)13)8(15)6(2)7(3)9(16)17/h4-5H2,1-3H3,(H,16,17)
InChIKeyQVGNXRSTWNSDHH-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.82
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
(E)-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875574
(E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 60949423
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
2,3-Dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 76992737
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992837

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993069) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is QVGNXRSTWNSDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-4-14(5-10(11,12)13)8(15)6(2)7(3)9(16)17/h4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).