6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde

C12H12F3NO2 — CID 146368106

IUPAC6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde
SMILESC/C(=C\c1c(C)[nH]cc(C=O)c1=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-7(4-12(13,14)15)3-10-8(2)16-5-9(6-17)11(10)18/h3,5-6H,4H2,1-2H3,(H,16,18)/b7-3+
InChIKeyKZIBNSJNFBCSBO-XVNBXDOJSA-N
MW259.23 g/mol
LogP2.85
Rot. Bonds3

About 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde

6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde (PubChem CID 146368106) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde
PubChem CID146368106
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde
SMILESC/C(=C\c1c(C)[nH]cc(C=O)c1=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-7(4-12(13,14)15)3-10-8(2)16-5-9(6-17)11(10)18/h3,5-6H,4H2,1-2H3,(H,16,18)/b7-3+
InChIKeyKZIBNSJNFBCSBO-XVNBXDOJSA-N
XLogP2.85
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde (CID 146368106) is 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde is C/C(=C\c1c(C)[nH]cc(C=O)c1=O)CC(F)(F)F.
What is the InChIKey of 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde?
The InChIKey is KZIBNSJNFBCSBO-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-7(4-12(13,14)15)3-10-8(2)16-5-9(6-17)11(10)18/h3,5-6H,4H2,1-2H3,(H,16,18)/b7-3+.
What are the key properties of 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde?
6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde has a molecular weight of 259.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 146368106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).