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

C7H10F3NO2 — CID 76940860

IUPAC4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-11(5-7(8,9)10)4-2-3-6(12)13/h2-3H,4-5H2,1H3,(H,12,13)
InChIKeyLBWZLISWOUXVLY-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.12
Rot. Bonds4

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

4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 76940860) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID76940860
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-11(5-7(8,9)10)4-2-3-6(12)13/h2-3H,4-5H2,1H3,(H,12,13)
InChIKeyLBWZLISWOUXVLY-UHFFFAOYSA-N
XLogP1.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.12
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 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 76940860) is 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CN(CC=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is LBWZLISWOUXVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-11(5-7(8,9)10)4-2-3-6(12)13/h2-3H,4-5H2,1H3,(H,12,13).
What are the key properties of 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 76940860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).