2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid

C8H12F3NO3 — CID 80538620

IUPAC2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCC(CCNC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-5(7(14)15)2-3-12-6(13)4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyLBLWIMZNIUDKCI-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.17
Rot. Bonds5

About 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid

2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid (PubChem CID 80538620) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid
PubChem CID80538620
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESCC(CCNC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-5(7(14)15)2-3-12-6(13)4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyLBLWIMZNIUDKCI-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic 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-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid (CID 80538620) is 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid is CC(CCNC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The InChIKey is LBLWIMZNIUDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(7(14)15)2-3-12-6(13)4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,3,3-trifluoropropanoylamino)butanoic acid is sourced from PubChem (CID 80538620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).