1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

C13H11ClFNO — CID 880128

IUPAC1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFNO/c1-8-5-10(7-17)9(2)16(8)11-3-4-13(15)12(14)6-11/h3-7H,1-2H3
InChIKeyUAFAAISKIHISGQ-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.70
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 880128) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID880128
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFNO/c1-8-5-10(7-17)9(2)16(8)11-3-4-13(15)12(14)6-11/h3-7H,1-2H3
InChIKeyUAFAAISKIHISGQ-UHFFFAOYSA-N
XLogP3.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.70
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-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 880128) is 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is UAFAAISKIHISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c1-8-5-10(7-17)9(2)16(8)11-3-4-13(15)12(14)6-11/h3-7H,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 251.69 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 880128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).