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

C14H12F3NO2 — CID 69083879

IUPAC1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCCc1cc(C(F)(F)F)ccc1-n1cccc1C(=O)O
InChIInChI=1S/C14H12F3NO2/c1-2-9-8-10(14(15,16)17)5-6-11(9)18-7-3-4-12(18)13(19)20/h3-8H,2H2,1H3,(H,19,20)
InChIKeyNCOAINJGVBBRRE-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.76
Rot. Bonds3

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

1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 69083879) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID69083879
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCCc1cc(C(F)(F)F)ccc1-n1cccc1C(=O)O
InChIInChI=1S/C14H12F3NO2/c1-2-9-8-10(14(15,16)17)5-6-11(9)18-7-3-4-12(18)13(19)20/h3-8H,2H2,1H3,(H,19,20)
InChIKeyNCOAINJGVBBRRE-UHFFFAOYSA-N
XLogP3.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (CID 69083879) is 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is CCc1cc(C(F)(F)F)ccc1-n1cccc1C(=O)O.
What is the InChIKey of 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is NCOAINJGVBBRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-2-9-8-10(14(15,16)17)5-6-11(9)18-7-3-4-12(18)13(19)20/h3-8H,2H2,1H3,(H,19,20).
What are the key properties of 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69083879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).