3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid

C7H12F3NO2 — CID 79790773

IUPAC3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-4-11-6(2,5(12)13)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyGRQHMGRZZBBCGE-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.39
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid (PubChem CID 79790773) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid
PubChem CID79790773
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-4-11-6(2,5(12)13)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyGRQHMGRZZBBCGE-UHFFFAOYSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic 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 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid (CID 79790773) is 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is GRQHMGRZZBBCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-3-4-11-6(2,5(12)13)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 199.17 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 79790773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).