2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole

C9H4ClF3N2OS — CID 106923364

IUPAC2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole
SMILESFC(F)(F)c1cc(Cl)nc(Sc2ncco2)c1
InChIInChI=1S/C9H4ClF3N2OS/c10-6-3-5(9(11,12)13)4-7(15-6)17-8-14-1-2-16-8/h1-4H
InChIKeyXOOOJIXCNAEFBM-UHFFFAOYSA-N
MW280.66 g/mol
LogP3.89
Rot. Bonds2

About 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole

2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole (PubChem CID 106923364) has the molecular formula C9H4ClF3N2OS and a molecular weight of 280.66 g/mol. Its IUPAC name is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole
PubChem CID106923364
Molecular FormulaC9H4ClF3N2OS
Molecular Weight280.66 g/mol
Exact Mass279.97
IUPAC Name2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole
SMILESFC(F)(F)c1cc(Cl)nc(Sc2ncco2)c1
InChIInChI=1S/C9H4ClF3N2OS/c10-6-3-5(9(11,12)13)4-7(15-6)17-8-14-1-2-16-8/h1-4H
InChIKeyXOOOJIXCNAEFBM-UHFFFAOYSA-N
XLogP3.89
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole?
The IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole (CID 106923364) is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole.
What is the SMILES notation for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole?
The canonical SMILES for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole is FC(F)(F)c1cc(Cl)nc(Sc2ncco2)c1.
What is the InChIKey of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole?
The InChIKey is XOOOJIXCNAEFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2OS/c10-6-3-5(9(11,12)13)4-7(15-6)17-8-14-1-2-16-8/h1-4H.
What are the key properties of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole?
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole has a molecular weight of 280.66 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-oxazole is sourced from PubChem (CID 106923364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).