3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

C8H10F3NO3 — CID 12839950

IUPAC3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=CC(C)C(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h3-5H,1H2,2H3,(H,12,15)(H,13,14)
InChIKeySJWVXFYBDFJOFF-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.94
Rot. Bonds4

About 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 12839950) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID12839950
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=CC(C)C(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h3-5H,1H2,2H3,(H,12,15)(H,13,14)
InChIKeySJWVXFYBDFJOFF-UHFFFAOYSA-N
XLogP0.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-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 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 12839950) is 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=CC(C)C(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is SJWVXFYBDFJOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h3-5H,1H2,2H3,(H,12,15)(H,13,14).
What are the key properties of 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 225.17 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 12839950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).