4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid

C13H11F2NO2 — CID 57435155

IUPAC4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(CCc2ccc(F)cc2F)c[nH]1
InChIInChI=1S/C13H11F2NO2/c14-10-4-3-9(11(15)6-10)2-1-8-5-12(13(17)18)16-7-8/h3-7,16H,1-2H2,(H,17,18)
InChIKeyVKMBPVRKPJPIHH-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.78
Rot. Bonds4

About 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid

4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 57435155) has the molecular formula C13H11F2NO2 and a molecular weight of 251.23 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
PubChem CID57435155
Molecular FormulaC13H11F2NO2
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Name4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(CCc2ccc(F)cc2F)c[nH]1
InChIInChI=1S/C13H11F2NO2/c14-10-4-3-9(11(15)6-10)2-1-8-5-12(13(17)18)16-7-8/h3-7,16H,1-2H2,(H,17,18)
InChIKeyVKMBPVRKPJPIHH-UHFFFAOYSA-N
XLogP2.78
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid (CID 57435155) is 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(CCc2ccc(F)cc2F)c[nH]1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is VKMBPVRKPJPIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2/c14-10-4-3-9(11(15)6-10)2-1-8-5-12(13(17)18)16-7-8/h3-7,16H,1-2H2,(H,17,18).
What are the key properties of 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 251.23 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 57435155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).