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

C7H10F3NO2 — CID 62343123

IUPAC(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=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)/b3-2+
InChIKeyLBWZLISWOUXVLY-NSCUHMNNSA-N
MW197.16 g/mol
LogP1.12
Rot. Bonds4

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

(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 62343123) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID62343123
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=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)/b3-2+
InChIKeyLBWZLISWOUXVLY-NSCUHMNNSA-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'}

Analyze (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 62343123) is (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)CC(F)(F)F.
What is the InChIKey of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is LBWZLISWOUXVLY-NSCUHMNNSA-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)/b3-2+.
What are the key properties of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
(E)-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 (E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 62343123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).