5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde

C13H9ClFNO — CID 123141448

IUPAC5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde
SMILESO=Cc1cc(Cc2ccccc2Cl)cnc1F
InChIInChI=1S/C13H9ClFNO/c14-12-4-2-1-3-10(12)5-9-6-11(8-17)13(15)16-7-9/h1-4,6-8H,5H2
InChIKeyDNWZSLLHWGMLFF-UHFFFAOYSA-N
MW249.67 g/mol
LogP3.28
Rot. Bonds3

About 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde

5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde (PubChem CID 123141448) has the molecular formula C13H9ClFNO and a molecular weight of 249.67 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde
PubChem CID123141448
Molecular FormulaC13H9ClFNO
Molecular Weight249.67 g/mol
Exact Mass249.04
IUPAC Name5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde
SMILESO=Cc1cc(Cc2ccccc2Cl)cnc1F
InChIInChI=1S/C13H9ClFNO/c14-12-4-2-1-3-10(12)5-9-6-11(8-17)13(15)16-7-9/h1-4,6-8H,5H2
InChIKeyDNWZSLLHWGMLFF-UHFFFAOYSA-N
XLogP3.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde (CID 123141448) is 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde is O=Cc1cc(Cc2ccccc2Cl)cnc1F.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde?
The InChIKey is DNWZSLLHWGMLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO/c14-12-4-2-1-3-10(12)5-9-6-11(8-17)13(15)16-7-9/h1-4,6-8H,5H2.
What are the key properties of 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde?
5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde has a molecular weight of 249.67 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-2-fluoropyridine-3-carbaldehyde is sourced from PubChem (CID 123141448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).