1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

C13H11F2NO — CID 28974630

IUPAC1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1c(F)cccc1F
InChIInChI=1S/C13H11F2NO/c1-8-6-10(7-17)9(2)16(8)13-11(14)4-3-5-12(13)15/h3-7H,1-2H3
InChIKeyCAUBRNWWCYWTGU-UHFFFAOYSA-N
MW235.23 g/mol
LogP3.18
Rot. Bonds2

About 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 28974630) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID28974630
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1c(F)cccc1F
InChIInChI=1S/C13H11F2NO/c1-8-6-10(7-17)9(2)16(8)13-11(14)4-3-5-12(13)15/h3-7H,1-2H3
InChIKeyCAUBRNWWCYWTGU-UHFFFAOYSA-N
XLogP3.18
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 28974630) is 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is CAUBRNWWCYWTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-8-6-10(7-17)9(2)16(8)13-11(14)4-3-5-12(13)15/h3-7H,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 235.23 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 28974630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).