2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

C6H6F3NO3 — CID 154397954

IUPAC2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H6F3NO3/c1-3(4(11)12)2-10-5(13)6(7,8)9/h1-2H2,(H,10,13)(H,11,12)
InChIKeyJNAGNKFJZDRVCX-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.31
Rot. Bonds3

About 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (PubChem CID 154397954) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
PubChem CID154397954
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H6F3NO3/c1-3(4(11)12)2-10-5(13)6(7,8)9/h1-2H2,(H,10,13)(H,11,12)
InChIKeyJNAGNKFJZDRVCX-UHFFFAOYSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-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 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (CID 154397954) is 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is C=C(CNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The InChIKey is JNAGNKFJZDRVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c1-3(4(11)12)2-10-5(13)6(7,8)9/h1-2H2,(H,10,13)(H,11,12).
What are the key properties of 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid has a molecular weight of 197.11 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 154397954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).