2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C9H12F3NO3 — CID 82325889

IUPAC2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-4-13(5-6(2)7(14)15)8(16)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,14,15)
InChIKeyGSQKDXMWCKRVHV-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.28
Rot. Bonds5

About 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 82325889) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID82325889
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-4-13(5-6(2)7(14)15)8(16)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,14,15)
InChIKeyGSQKDXMWCKRVHV-UHFFFAOYSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 82325889) is 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is C=CCN(CC(C)C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is GSQKDXMWCKRVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-4-13(5-6(2)7(14)15)8(16)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,14,15).
What are the key properties of 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 82325889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).