4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde

C8H5F4NO3 — CID 118818324

IUPAC4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(=O)c(OC(F)(F)F)c1CF
InChIInChI=1S/C8H5F4NO3/c9-1-5-4(3-14)2-13-7(15)6(5)16-8(10,11)12/h2-3H,1H2,(H,13,15)
InChIKeyOETCSVBSKDQZIR-UHFFFAOYSA-N
MW239.12 g/mol
LogP1.56
Rot. Bonds3

About 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde

4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (PubChem CID 118818324) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
PubChem CID118818324
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(=O)c(OC(F)(F)F)c1CF
InChIInChI=1S/C8H5F4NO3/c9-1-5-4(3-14)2-13-7(15)6(5)16-8(10,11)12/h2-3H,1H2,(H,13,15)
InChIKeyOETCSVBSKDQZIR-UHFFFAOYSA-N
XLogP1.56
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (CID 118818324) is 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is O=Cc1c[nH]c(=O)c(OC(F)(F)F)c1CF.
What is the InChIKey of 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The InChIKey is OETCSVBSKDQZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c9-1-5-4(3-14)2-13-7(15)6(5)16-8(10,11)12/h2-3H,1H2,(H,13,15).
What are the key properties of 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde has a molecular weight of 239.12 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 118818324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).