4-(6-fluoro-3-pyridinyl)but-3-enal

C9H8FNO — CID 170481333

IUPAC4-(6-fluoro-3-pyridinyl)but-3-enal
SMILESO=CCC=Cc1ccc(F)nc1
InChIInChI=1S/C9H8FNO/c10-9-5-4-8(7-11-9)3-1-2-6-12/h1,3-7H,2H2
InChIKeyDTAJZSONYWZZPN-UHFFFAOYSA-N
MW165.17 g/mol
LogP1.82
Rot. Bonds3

About 4-(6-fluoro-3-pyridinyl)but-3-enal

4-(6-fluoro-3-pyridinyl)but-3-enal (PubChem CID 170481333) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 4-(6-fluoro-3-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(6-fluoro-3-pyridinyl)but-3-enal
PubChem CID170481333
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name4-(6-fluoro-3-pyridinyl)but-3-enal
SMILESO=CCC=Cc1ccc(F)nc1
InChIInChI=1S/C9H8FNO/c10-9-5-4-8(7-11-9)3-1-2-6-12/h1,3-7H,2H2
InChIKeyDTAJZSONYWZZPN-UHFFFAOYSA-N
XLogP1.82
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.82
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'}

Analyze 4-(6-fluoro-3-pyridinyl)but-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-bromoprop-1-enyl)-2-fluoropyridine
CID 169474982
1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-enyl]pyrrole-2,5-dione
CID 91329633
4-(6-acetyl-3-pyridinyl)but-3-enal
CID 170481951
4-[2-(6-fluoro-3-pyridinyl)ethenyl]aniline
CID 67482043
5-(3-azidoprop-1-enyl)-2-fluoropyridine
CID 169461269
4-(4-oxobut-1-enyl)benzaldehyde
CID 170481464
4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal
CID 170481549
4-(3-fluoro-4-hydroxyphenyl)but-3-enal
CID 170481448
2-aminoacetic acid;6-fluoropyridine-3-carbaldehyde
CID 174969786
2-fluoro-4-(4-oxobut-1-enyl)pyridine-3-carbaldehyde
CID 170482935
4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal
CID 170481758
(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal
CID 87333465

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-3-pyridinyl)but-3-enal?
The IUPAC name of 4-(6-fluoro-3-pyridinyl)but-3-enal (CID 170481333) is 4-(6-fluoro-3-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(6-fluoro-3-pyridinyl)but-3-enal?
The canonical SMILES for 4-(6-fluoro-3-pyridinyl)but-3-enal is O=CCC=Cc1ccc(F)nc1.
What is the InChIKey of 4-(6-fluoro-3-pyridinyl)but-3-enal?
The InChIKey is DTAJZSONYWZZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c10-9-5-4-8(7-11-9)3-1-2-6-12/h1,3-7H,2H2.
What are the key properties of 4-(6-fluoro-3-pyridinyl)but-3-enal?
4-(6-fluoro-3-pyridinyl)but-3-enal has a molecular weight of 165.17 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-3-pyridinyl)but-3-enal is sourced from PubChem (CID 170481333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).