4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde

C13H9F2NO2 — CID 3728632

IUPAC4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2c(F)cccc2F)cc1C=O
InChIInChI=1S/C13H9F2NO2/c1-16-6-8(5-9(16)7-17)13(18)12-10(14)3-2-4-11(12)15/h2-7H,1H3
InChIKeyUTMCVUQNBLGPPZ-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.35
Rot. Bonds3

About 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde

4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde (PubChem CID 3728632) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
PubChem CID3728632
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2c(F)cccc2F)cc1C=O
InChIInChI=1S/C13H9F2NO2/c1-16-6-8(5-9(16)7-17)13(18)12-10(14)3-2-4-11(12)15/h2-7H,1H3
InChIKeyUTMCVUQNBLGPPZ-UHFFFAOYSA-N
XLogP2.35
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde (CID 3728632) is 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde is Cn1cc(C(=O)c2c(F)cccc2F)cc1C=O.
What is the InChIKey of 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The InChIKey is UTMCVUQNBLGPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c1-16-6-8(5-9(16)7-17)13(18)12-10(14)3-2-4-11(12)15/h2-7H,1H3.
What are the key properties of 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde has a molecular weight of 249.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 3728632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).