3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid

C9H10F3NO2S — CID 103237400

IUPAC3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCc1cccs1)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)7(8(14)15)5-13-4-6-2-1-3-16-6/h1-3,7,13H,4-5H2,(H,14,15)
InChIKeyUVPXNYZVNYRRTK-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.10
Rot. Bonds5

About 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid (PubChem CID 103237400) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid
PubChem CID103237400
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCc1cccs1)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)7(8(14)15)5-13-4-6-2-1-3-16-6/h1-3,7,13H,4-5H2,(H,14,15)
InChIKeyUVPXNYZVNYRRTK-UHFFFAOYSA-N
XLogP2.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid (CID 103237400) is 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid is O=C(O)C(CNCc1cccs1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid?
The InChIKey is UVPXNYZVNYRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c10-9(11,12)7(8(14)15)5-13-4-6-2-1-3-16-6/h1-3,7,13H,4-5H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid has a molecular weight of 253.24 g/mol, XLogP of 2.10, 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-[(thiophen-2-ylmethylamino)methyl]propanoic acid is sourced from PubChem (CID 103237400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).