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

C8H4F5NO3 — CID 118809441

IUPAC6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(C(F)F)c(OC(F)(F)F)c1=O
InChIInChI=1S/C8H4F5NO3/c9-7(10)4-6(17-8(11,12)13)5(16)3(2-15)1-14-4/h1-2,7H,(H,14,16)
InChIKeyNTYYQKJGZWGBMS-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.02
Rot. Bonds3

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

6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (PubChem CID 118809441) has the molecular formula C8H4F5NO3 and a molecular weight of 257.11 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
PubChem CID118809441
Molecular FormulaC8H4F5NO3
Molecular Weight257.11 g/mol
Exact Mass257.01
IUPAC Name6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(C(F)F)c(OC(F)(F)F)c1=O
InChIInChI=1S/C8H4F5NO3/c9-7(10)4-6(17-8(11,12)13)5(16)3(2-15)1-14-4/h1-2,7H,(H,14,16)
InChIKeyNTYYQKJGZWGBMS-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 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (CID 118809441) is 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is O=Cc1c[nH]c(C(F)F)c(OC(F)(F)F)c1=O.
What is the InChIKey of 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The InChIKey is NTYYQKJGZWGBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO3/c9-7(10)4-6(17-8(11,12)13)5(16)3(2-15)1-14-4/h1-2,7H,(H,14,16).
What are the key properties of 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
6-(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 6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 118809441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).