4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane

C12H17ClF3NO3 — CID 177239458

IUPAC4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane
SMILESCC.CCOC.O=Cc1c(Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C7H3ClF3NO2.C3H8O.C2H6/c8-4-1-5(7(9,10)11)12-6(14)3(4)2-13;1-3-4-2;1-2/h1-2H,(H,12,14);3H2,1-2H3;1-2H3
InChIKeyDDYLUSOCKHUKBT-UHFFFAOYSA-N
MW315.72 g/mol
LogP3.54
Rot. Bonds2

About 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane

4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane (PubChem CID 177239458) has the molecular formula C12H17ClF3NO3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane.

Molecular Properties

Compound Name4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane
PubChem CID177239458
Molecular FormulaC12H17ClF3NO3
Molecular Weight315.72 g/mol
Exact Mass315.08
IUPAC Name4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane
SMILESCC.CCOC.O=Cc1c(Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C7H3ClF3NO2.C3H8O.C2H6/c8-4-1-5(7(9,10)11)12-6(14)3(4)2-13;1-3-4-2;1-2/h1-2H,(H,12,14);3H2,1-2H3;1-2H3
InChIKeyDDYLUSOCKHUKBT-UHFFFAOYSA-N
XLogP3.54
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 53.54
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

4-chloro-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
CID 177238847
5-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130072636
4-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130072651
4-chloro-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 177238848
4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde
CID 177239459
6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
CID 177238826

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane?
The IUPAC name of 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane (CID 177239458) is 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane.
What is the SMILES notation for 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane?
The canonical SMILES for 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane is CC.CCOC.O=Cc1c(Cl)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane?
The InChIKey is DDYLUSOCKHUKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO2.C3H8O.C2H6/c8-4-1-5(7(9,10)11)12-6(14)3(4)2-13;1-3-4-2;1-2/h1-2H,(H,12,14);3H2,1-2H3;1-2H3.
What are the key properties of 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane?
4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane has a molecular weight of 315.72 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbaldehyde;ethane;methoxyethane is sourced from PubChem (CID 177239458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).