4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde

C7H4F3NO2 — CID 131049350

IUPAC4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C7H4F3NO2/c8-7(9,10)5-2-11-1-4(3-12)6(5)13/h1-3H,(H,11,13)
InChIKeyCNPPYNFDOVOLGL-UHFFFAOYSA-N
MW191.11 g/mol
LogP1.21
Rot. Bonds1

About 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde

4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde (PubChem CID 131049350) has the molecular formula C7H4F3NO2 and a molecular weight of 191.11 g/mol. Its IUPAC name is 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
PubChem CID131049350
Molecular FormulaC7H4F3NO2
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C7H4F3NO2/c8-7(9,10)5-2-11-1-4(3-12)6(5)13/h1-3H,(H,11,13)
InChIKeyCNPPYNFDOVOLGL-UHFFFAOYSA-N
XLogP1.21
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde (CID 131049350) is 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde is O=Cc1c[nH]cc(C(F)(F)F)c1=O.
What is the InChIKey of 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
The InChIKey is CNPPYNFDOVOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-11-1-4(3-12)6(5)13/h1-3H,(H,11,13).
What are the key properties of 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde?
4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde has a molecular weight of 191.11 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 131049350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).