2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

C8H12F3NO2 — CID 77075064

IUPAC2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCC(=CCN(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO2/c1-6(7(13)14)3-4-12(2)5-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14)
InChIKeyILZAIXSRHSWQIW-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.51
Rot. Bonds4

About 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 77075064) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID77075064
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCC(=CCN(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO2/c1-6(7(13)14)3-4-12(2)5-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14)
InChIKeyILZAIXSRHSWQIW-UHFFFAOYSA-N
XLogP1.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.51
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-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 77075064) is 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CC(=CCN(C)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is ILZAIXSRHSWQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6(7(13)14)3-4-12(2)5-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 77075064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).