3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde

C8H4F5NO2 — CID 130085423

IUPAC3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde
SMILESO=Cc1[nH]cc(C(F)(F)F)c(=O)c1C(F)F
InChIInChI=1S/C8H4F5NO2/c9-7(10)5-4(2-15)14-1-3(6(5)16)8(11,12)13/h1-2,7H,(H,14,16)
InChIKeyPWUYYQLEYGLGPK-UHFFFAOYSA-N
MW241.12 g/mol
LogP2.14
Rot. Bonds2

About 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde

3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde (PubChem CID 130085423) has the molecular formula C8H4F5NO2 and a molecular weight of 241.12 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde
PubChem CID130085423
Molecular FormulaC8H4F5NO2
Molecular Weight241.12 g/mol
Exact Mass241.02
IUPAC Name3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde
SMILESO=Cc1[nH]cc(C(F)(F)F)c(=O)c1C(F)F
InChIInChI=1S/C8H4F5NO2/c9-7(10)5-4(2-15)14-1-3(6(5)16)8(11,12)13/h1-2,7H,(H,14,16)
InChIKeyPWUYYQLEYGLGPK-UHFFFAOYSA-N
XLogP2.14
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbaldehyde
CID 130072646
3-(difluoromethyl)-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carbaldehyde
CID 130085417
2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130085038
5-(difluoromethyl)-4-oxo-3-(trifluoromethyl)-1H-pyridine-2-carbaldehyde
CID 130085424
3-(difluoromethyl)-4-(hydroxymethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 130085385
3-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133102926
methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 133102257
3-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-1H-pyridin-4-one
CID 130082730
3-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 133104109
5-chloro-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130072642
4-(difluoromethyl)-3-methyl-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 118846177
3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal
CID 134621169

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde (CID 130085423) is 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde is O=Cc1[nH]cc(C(F)(F)F)c(=O)c1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde?
The InChIKey is PWUYYQLEYGLGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO2/c9-7(10)5-4(2-15)14-1-3(6(5)16)8(11,12)13/h1-2,7H,(H,14,16).
What are the key properties of 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde?
3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde has a molecular weight of 241.12 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde is sourced from PubChem (CID 130085423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).