3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid

C10H12F3NO2S — CID 103259638

IUPAC3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid
SMILESCc1ccsc1CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-6-2-3-17-8(6)5-14-4-7(9(15)16)10(11,12)13/h2-3,7,14H,4-5H2,1H3,(H,15,16)
InChIKeyNKAQZEWIMHLADK-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.41
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid (PubChem CID 103259638) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid
PubChem CID103259638
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid
SMILESCc1ccsc1CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-6-2-3-17-8(6)5-14-4-7(9(15)16)10(11,12)13/h2-3,7,14H,4-5H2,1H3,(H,15,16)
InChIKeyNKAQZEWIMHLADK-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]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-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid (CID 103259638) is 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid is Cc1ccsc1CNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid?
The InChIKey is NKAQZEWIMHLADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-6-2-3-17-8(6)5-14-4-7(9(15)16)10(11,12)13/h2-3,7,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid has a molecular weight of 267.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 103259638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).