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

C12H18F3NO3 — CID 76992958

IUPAC2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CC(C)C)CC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-7(2)5-16(6-12(13,14)15)10(17)8(3)9(4)11(18)19/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeyYFGCODKXABOSQP-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.45
Rot. Bonds5

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

2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 76992958) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
PubChem CID76992958
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CC(C)C)CC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-7(2)5-16(6-12(13,14)15)10(17)8(3)9(4)11(18)19/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeyYFGCODKXABOSQP-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.45
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-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (CID 76992958) is 2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(CC(C)C)CC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is YFGCODKXABOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-7(2)5-16(6-12(13,14)15)10(17)8(3)9(4)11(18)19/h7H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.45, 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-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).