6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde

C8H5F4NO3 — CID 118849022

IUPAC6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde
SMILESO=Cc1cc(=O)c(OC(F)(F)F)c(CF)[nH]1
InChIInChI=1S/C8H5F4NO3/c9-2-5-7(16-8(10,11)12)6(15)1-4(3-14)13-5/h1,3H,2H2,(H,13,15)
InChIKeyVJRKSIZICBVKCR-UHFFFAOYSA-N
MW239.12 g/mol
LogP1.56
Rot. Bonds3

About 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde

6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde (PubChem CID 118849022) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde
PubChem CID118849022
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde
SMILESO=Cc1cc(=O)c(OC(F)(F)F)c(CF)[nH]1
InChIInChI=1S/C8H5F4NO3/c9-2-5-7(16-8(10,11)12)6(15)1-4(3-14)13-5/h1,3H,2H2,(H,13,15)
InChIKeyVJRKSIZICBVKCR-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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Related Compounds

CID 72214091
CID 72214091
CID 118803497
CID 118803497
CID 118810487
CID 118810487
CID 118814611
CID 118814611
CID 118815118
CID 118815118
CID 118820445
CID 118820445
CID 118831886
CID 118831886
CID 118837246
CID 118837246
CID 130083117
CID 130083117
CID 130083328
CID 130083328
CID 130083330
CID 130083330
CID 130083440
CID 130083440

Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde?
The IUPAC name of 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde (CID 118849022) is 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde.
What is the SMILES notation for 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde?
The canonical SMILES for 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde is O=Cc1cc(=O)c(OC(F)(F)F)c(CF)[nH]1.
What is the InChIKey of 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde?
The InChIKey is VJRKSIZICBVKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c9-2-5-7(16-8(10,11)12)6(15)1-4(3-14)13-5/h1,3H,2H2,(H,13,15).
What are the key properties of 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde?
6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-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 6-(fluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde is sourced from PubChem (CID 118849022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).