2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid

C8H6F3NO3S — CID 16776586

IUPAC2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CC(F)(F)F)Nc1sccc1C(=O)O
InChIInChI=1S/C8H6F3NO3S/c9-8(10,11)3-5(13)12-6-4(7(14)15)1-2-16-6/h1-2H,3H2,(H,12,13)(H,14,15)
InChIKeyRLMJCYXQTHRJTC-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.34
Rot. Bonds3

About 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid

2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid (PubChem CID 16776586) has the molecular formula C8H6F3NO3S and a molecular weight of 253.20 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid
PubChem CID16776586
Molecular FormulaC8H6F3NO3S
Molecular Weight253.20 g/mol
Exact Mass253.00
IUPAC Name2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CC(F)(F)F)Nc1sccc1C(=O)O
InChIInChI=1S/C8H6F3NO3S/c9-8(10,11)3-5(13)12-6-4(7(14)15)1-2-16-6/h1-2H,3H2,(H,12,13)(H,14,15)
InChIKeyRLMJCYXQTHRJTC-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid (CID 16776586) is 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid is O=C(CC(F)(F)F)Nc1sccc1C(=O)O.
What is the InChIKey of 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid?
The InChIKey is RLMJCYXQTHRJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3S/c9-8(10,11)3-5(13)12-6-4(7(14)15)1-2-16-6/h1-2H,3H2,(H,12,13)(H,14,15).
What are the key properties of 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid?
2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 253.20 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 16776586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).