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

C9H10F3NO2S — CID 103250341

IUPAC3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCCC(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)2-3-13-5-6-1-4-16-7(6)8(14)15/h1,4,13H,2-3,5H2,(H,14,15)
InChIKeyCSTABZBIRHGBGZ-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.49
Rot. Bonds5

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

3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103250341) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103250341
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCCC(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)2-3-13-5-6-1-4-16-7(6)8(14)15/h1,4,13H,2-3,5H2,(H,14,15)
InChIKeyCSTABZBIRHGBGZ-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid (CID 103250341) is 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNCCC(F)(F)F.
What is the InChIKey of 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is CSTABZBIRHGBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c10-9(11,12)2-3-13-5-6-1-4-16-7(6)8(14)15/h1,4,13H,2-3,5H2,(H,14,15).
What are the key properties of 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid?
3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,3-trifluoropropylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103250341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).