6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

C14H5Cl3F5NO2S — CID 177238328

IUPAC6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H5Cl3F5NO2S/c15-7-2-1-6(14(20,21)22)10(16)11(7)26-8-3-9(13(17,18)19)23-12(25)5(8)4-24/h1-4H,(H,23,25)
InChIKeyDRFRTAZRCBBBAL-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.95
Rot. Bonds4

About 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 177238328) has the molecular formula C14H5Cl3F5NO2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID177238328
Molecular FormulaC14H5Cl3F5NO2S
Molecular Weight452.62 g/mol
Exact Mass450.90
IUPAC Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H5Cl3F5NO2S/c15-7-2-1-6(14(20,21)22)10(16)11(7)26-8-3-9(13(17,18)19)23-12(25)5(8)4-24/h1-4H,(H,23,25)
InChIKeyDRFRTAZRCBBBAL-UHFFFAOYSA-N
XLogP5.95
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (CID 177238328) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is O=Cc1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is DRFRTAZRCBBBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl3F5NO2S/c15-7-2-1-6(14(20,21)22)10(16)11(7)26-8-3-9(13(17,18)19)23-12(25)5(8)4-24/h1-4H,(H,23,25).
What are the key properties of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 452.62 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 177238328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).