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

C8H12F3NO2 — CID 77005830

IUPAC3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(3-7(13)14)4-12(2)5-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14)
InChIKeyLBAQVXNTZMNQBU-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.51
Rot. Bonds4

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

3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 77005830) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID77005830
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(3-7(13)14)4-12(2)5-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14)
InChIKeyLBAQVXNTZMNQBU-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 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 77005830) is 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CC(=CC(=O)O)CN(C)CC(F)(F)F.
What is the InChIKey of 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is LBAQVXNTZMNQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6(3-7(13)14)4-12(2)5-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
3-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 3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 77005830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).