2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid

C8H8F3NO3 — CID 83822964

IUPAC2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid
SMILESO=C(O)C1=CN(CCC(F)(F)F)C(=O)C1
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)1-2-12-4-5(7(14)15)3-6(12)13/h4H,1-3H2,(H,14,15)
InChIKeyOALRTVBKLQZRTP-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.14
Rot. Bonds3

About 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid

2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid (PubChem CID 83822964) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid
PubChem CID83822964
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid
SMILESO=C(O)C1=CN(CCC(F)(F)F)C(=O)C1
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)1-2-12-4-5(7(14)15)3-6(12)13/h4H,1-3H2,(H,14,15)
InChIKeyOALRTVBKLQZRTP-UHFFFAOYSA-N
XLogP1.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid (CID 83822964) is 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid is O=C(O)C1=CN(CCC(F)(F)F)C(=O)C1.
What is the InChIKey of 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid?
The InChIKey is OALRTVBKLQZRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c9-8(10,11)1-2-12-4-5(7(14)15)3-6(12)13/h4H,1-3H2,(H,14,15).
What are the key properties of 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid?
2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid has a molecular weight of 223.15 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(3,3,3-trifluoropropyl)-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83822964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).