3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid

C8H8F3NO2S — CID 103235315

IUPAC3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC(F)(F)F
InChIInChI=1S/C8H8F3NO2S/c9-8(10,11)4-12-3-5-1-2-15-6(5)7(13)14/h1-2,12H,3-4H2,(H,13,14)
InChIKeyXPUMDYUMJNSWFA-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.10
Rot. Bonds4

About 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid

3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103235315) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103235315
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC(F)(F)F
InChIInChI=1S/C8H8F3NO2S/c9-8(10,11)4-12-3-5-1-2-15-6(5)7(13)14/h1-2,12H,3-4H2,(H,13,14)
InChIKeyXPUMDYUMJNSWFA-UHFFFAOYSA-N
XLogP2.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
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-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid (CID 103235315) is 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNCC(F)(F)F.
What is the InChIKey of 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is XPUMDYUMJNSWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c9-8(10,11)4-12-3-5-1-2-15-6(5)7(13)14/h1-2,12H,3-4H2,(H,13,14).
What are the key properties of 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid?
3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 239.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroethylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103235315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).