2-fluoro-1,2-dihydropyridine-4-carbaldehyde

C6H6FNO — CID 90261481

IUPAC2-fluoro-1,2-dihydropyridine-4-carbaldehyde
SMILESO=CC1=CC(F)NC=C1
InChIInChI=1S/C6H6FNO/c7-6-3-5(4-9)1-2-8-6/h1-4,6,8H
InChIKeyMZQOTKCJQMAGNU-UHFFFAOYSA-N
MW127.12 g/mol
LogP0.52
Rot. Bonds1

About 2-fluoro-1,2-dihydropyridine-4-carbaldehyde

2-fluoro-1,2-dihydropyridine-4-carbaldehyde (PubChem CID 90261481) has the molecular formula C6H6FNO and a molecular weight of 127.12 g/mol. Its IUPAC name is 2-fluoro-1,2-dihydropyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-fluoro-1,2-dihydropyridine-4-carbaldehyde
PubChem CID90261481
Molecular FormulaC6H6FNO
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name2-fluoro-1,2-dihydropyridine-4-carbaldehyde
SMILESO=CC1=CC(F)NC=C1
InChIInChI=1S/C6H6FNO/c7-6-3-5(4-9)1-2-8-6/h1-4,6,8H
InChIKeyMZQOTKCJQMAGNU-UHFFFAOYSA-N
XLogP0.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,2-dihydropyridine-4-carbaldehyde?
The IUPAC name of 2-fluoro-1,2-dihydropyridine-4-carbaldehyde (CID 90261481) is 2-fluoro-1,2-dihydropyridine-4-carbaldehyde.
What is the SMILES notation for 2-fluoro-1,2-dihydropyridine-4-carbaldehyde?
The canonical SMILES for 2-fluoro-1,2-dihydropyridine-4-carbaldehyde is O=CC1=CC(F)NC=C1.
What is the InChIKey of 2-fluoro-1,2-dihydropyridine-4-carbaldehyde?
The InChIKey is MZQOTKCJQMAGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO/c7-6-3-5(4-9)1-2-8-6/h1-4,6,8H.
What are the key properties of 2-fluoro-1,2-dihydropyridine-4-carbaldehyde?
2-fluoro-1,2-dihydropyridine-4-carbaldehyde has a molecular weight of 127.12 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,2-dihydropyridine-4-carbaldehyde is sourced from PubChem (CID 90261481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).