1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

C12H8F3NO2 — CID 15442619

IUPAC1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3NO2/c13-12(14,15)8-3-5-9(6-4-8)16-7-1-2-10(16)11(17)18/h1-7H,(H,17,18)
InChIKeyGYAGNXIQWMFHSD-UHFFFAOYSA-N
MW255.20 g/mol
LogP3.19
Rot. Bonds2

About 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 15442619) has the molecular formula C12H8F3NO2 and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID15442619
Molecular FormulaC12H8F3NO2
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Name1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3NO2/c13-12(14,15)8-3-5-9(6-4-8)16-7-1-2-10(16)11(17)18/h1-7H,(H,17,18)
InChIKeyGYAGNXIQWMFHSD-UHFFFAOYSA-N
XLogP3.19
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (CID 15442619) is 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is GYAGNXIQWMFHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2/c13-12(14,15)8-3-5-9(6-4-8)16-7-1-2-10(16)11(17)18/h1-7H,(H,17,18).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 255.20 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 15442619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).