1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

C13H10F3NO2 — CID 43671677

IUPAC1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO2/c1-17-10(6-7-11(17)12(18)19)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKeyYOHLWFVGQKUFDL-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.41
Rot. Bonds2

About 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 43671677) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID43671677
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO2/c1-17-10(6-7-11(17)12(18)19)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKeyYOHLWFVGQKUFDL-UHFFFAOYSA-N
XLogP3.41
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (CID 43671677) is 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is YOHLWFVGQKUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-17-10(6-7-11(17)12(18)19)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3,(H,18,19).
What are the key properties of 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 43671677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).