1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde

C14H9F2NO2 — CID 143605202

IUPAC1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde
SMILESO=C=C1C(C=O)=CC=CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H9F2NO2/c15-12-4-3-10(6-13(12)16)7-17-5-1-2-11(8-18)14(17)9-19/h1-6,8H,7H2
InChIKeyQUVBCBIJGIEEHP-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.13
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde

1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde (PubChem CID 143605202) has the molecular formula C14H9F2NO2 and a molecular weight of 261.23 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde
PubChem CID143605202
Molecular FormulaC14H9F2NO2
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde
SMILESO=C=C1C(C=O)=CC=CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H9F2NO2/c15-12-4-3-10(6-13(12)16)7-17-5-1-2-11(8-18)14(17)9-19/h1-6,8H,7H2
InChIKeyQUVBCBIJGIEEHP-UHFFFAOYSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde (CID 143605202) is 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde is O=C=C1C(C=O)=CC=CN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde?
The InChIKey is QUVBCBIJGIEEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO2/c15-12-4-3-10(6-13(12)16)7-17-5-1-2-11(8-18)14(17)9-19/h1-6,8H,7H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde?
1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde has a molecular weight of 261.23 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carbaldehyde is sourced from PubChem (CID 143605202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).