6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid

C12H16F3NO2S — CID 116535572

IUPAC6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid
SMILESCC(CCCC(F)(F)F)(NCc1cccs1)C(=O)O
InChIInChI=1S/C12H16F3NO2S/c1-11(10(17)18,5-3-6-12(13,14)15)16-8-9-4-2-7-19-9/h2,4,7,16H,3,5-6,8H2,1H3,(H,17,18)
InChIKeyLGNKFZAAHYRCMZ-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.41
Rot. Bonds7

About 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid

6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid (PubChem CID 116535572) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid
PubChem CID116535572
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid
SMILESCC(CCCC(F)(F)F)(NCc1cccs1)C(=O)O
InChIInChI=1S/C12H16F3NO2S/c1-11(10(17)18,5-3-6-12(13,14)15)16-8-9-4-2-7-19-9/h2,4,7,16H,3,5-6,8H2,1H3,(H,17,18)
InChIKeyLGNKFZAAHYRCMZ-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic 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 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid (CID 116535572) is 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid is CC(CCCC(F)(F)F)(NCc1cccs1)C(=O)O.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid?
The InChIKey is LGNKFZAAHYRCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-11(10(17)18,5-3-6-12(13,14)15)16-8-9-4-2-7-19-9/h2,4,7,16H,3,5-6,8H2,1H3,(H,17,18).
What are the key properties of 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid?
6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid has a molecular weight of 295.33 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid is sourced from PubChem (CID 116535572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).