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

C13H13F2N — CID 90392865

IUPAC4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole
SMILESCCc1cc(Cc2ccc(F)cc2F)c[nH]1
InChIInChI=1S/C13H13F2N/c1-2-12-6-9(8-16-12)5-10-3-4-11(14)7-13(10)15/h3-4,6-8,16H,2,5H2,1H3
InChIKeyZTIQADLPLFHBIW-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.45
Rot. Bonds3

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

4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole (PubChem CID 90392865) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole
PubChem CID90392865
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole
SMILESCCc1cc(Cc2ccc(F)cc2F)c[nH]1
InChIInChI=1S/C13H13F2N/c1-2-12-6-9(8-16-12)5-10-3-4-11(14)7-13(10)15/h3-4,6-8,16H,2,5H2,1H3
InChIKeyZTIQADLPLFHBIW-UHFFFAOYSA-N
XLogP3.45
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole (CID 90392865) is 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole is CCc1cc(Cc2ccc(F)cc2F)c[nH]1.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole?
The InChIKey is ZTIQADLPLFHBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c1-2-12-6-9(8-16-12)5-10-3-4-11(14)7-13(10)15/h3-4,6-8,16H,2,5H2,1H3.
What are the key properties of 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole?
4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole has a molecular weight of 221.25 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl]-2-ethyl-1H-pyrrole is sourced from PubChem (CID 90392865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).