5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid

C10H10F3NO3S — CID 115521702

IUPAC5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCCC(F)(F)F)s1
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)4-1-5-14-8(15)6-2-3-7(18-6)9(16)17/h2-3H,1,4-5H2,(H,14,15)(H,16,17)
InChIKeyZVYKWGMUYLTNLC-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.52
Rot. Bonds5

About 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid

5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid (PubChem CID 115521702) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid
PubChem CID115521702
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Name5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCCC(F)(F)F)s1
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)4-1-5-14-8(15)6-2-3-7(18-6)9(16)17/h2-3H,1,4-5H2,(H,14,15)(H,16,17)
InChIKeyZVYKWGMUYLTNLC-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.52
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 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid (CID 115521702) is 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)NCCCC(F)(F)F)s1.
What is the InChIKey of 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid?
The InChIKey is ZVYKWGMUYLTNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c11-10(12,13)4-1-5-14-8(15)6-2-3-7(18-6)9(16)17/h2-3H,1,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid?
5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid has a molecular weight of 281.25 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutylcarbamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 115521702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).