5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde

C12H9F2NO2 — CID 162519676

IUPAC5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde
SMILESCOc1c(C=O)c[nH]c1-c1ccc(F)cc1F
InChIInChI=1S/C12H9F2NO2/c1-17-12-7(6-16)5-15-11(12)9-3-2-8(13)4-10(9)14/h2-6,15H,1H3
InChIKeyPASGVETWJJIACY-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.78
Rot. Bonds3

About 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde

5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde (PubChem CID 162519676) has the molecular formula C12H9F2NO2 and a molecular weight of 237.21 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde
PubChem CID162519676
Molecular FormulaC12H9F2NO2
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde
SMILESCOc1c(C=O)c[nH]c1-c1ccc(F)cc1F
InChIInChI=1S/C12H9F2NO2/c1-17-12-7(6-16)5-15-11(12)9-3-2-8(13)4-10(9)14/h2-6,15H,1H3
InChIKeyPASGVETWJJIACY-UHFFFAOYSA-N
XLogP2.78
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde (CID 162519676) is 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde is COc1c(C=O)c[nH]c1-c1ccc(F)cc1F.
What is the InChIKey of 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde?
The InChIKey is PASGVETWJJIACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2/c1-17-12-7(6-16)5-15-11(12)9-3-2-8(13)4-10(9)14/h2-6,15H,1H3.
What are the key properties of 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde?
5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde has a molecular weight of 237.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 162519676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).