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

C8H4F5NO3 — CID 118831798

IUPAC2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(C(F)F)[nH]cc(OC(F)(F)F)c1=O
InChIInChI=1S/C8H4F5NO3/c9-7(10)5-3(2-15)6(16)4(1-14-5)17-8(11,12)13/h1-2,7H,(H,14,16)
InChIKeyYUNDWZKLXFKUPR-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.02
Rot. Bonds3

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

2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (PubChem CID 118831798) has the molecular formula C8H4F5NO3 and a molecular weight of 257.11 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
PubChem CID118831798
Molecular FormulaC8H4F5NO3
Molecular Weight257.11 g/mol
Exact Mass257.01
IUPAC Name2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(C(F)F)[nH]cc(OC(F)(F)F)c1=O
InChIInChI=1S/C8H4F5NO3/c9-7(10)5-3(2-15)6(16)4(1-14-5)17-8(11,12)13/h1-2,7H,(H,14,16)
InChIKeyYUNDWZKLXFKUPR-UHFFFAOYSA-N
XLogP2.02
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.02
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 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (CID 118831798) is 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is O=Cc1c(C(F)F)[nH]cc(OC(F)(F)F)c1=O.
What is the InChIKey of 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The InChIKey is YUNDWZKLXFKUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO3/c9-7(10)5-3(2-15)6(16)4(1-14-5)17-8(11,12)13/h1-2,7H,(H,14,16).
What are the key properties of 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde has a molecular weight of 257.11 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 118831798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).