2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid

C13H18F3NO2S — CID 122128288

IUPAC2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cscc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H18F3NO2S/c1-3-12(4-2,11(18)19)8-17-5-9-6-20-7-10(9)13(14,15)16/h6-7,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyHILZSJPEIDEXCK-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.75
Rot. Bonds7

About 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid (PubChem CID 122128288) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid
PubChem CID122128288
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cscc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H18F3NO2S/c1-3-12(4-2,11(18)19)8-17-5-9-6-20-7-10(9)13(14,15)16/h6-7,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyHILZSJPEIDEXCK-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]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-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid (CID 122128288) is 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cscc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid?
The InChIKey is HILZSJPEIDEXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-3-12(4-2,11(18)19)8-17-5-9-6-20-7-10(9)13(14,15)16/h6-7,17H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid has a molecular weight of 309.35 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122128288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).