5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole

C18H9F9N2O — CID 16743532

IUPAC5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole
SMILESCc1cc(-c2c(-c3ccccc3)nc(F)c(C(F)(F)F)c2C(F)(F)C(F)(F)F)on1
InChIInChI=1S/C18H9F9N2O/c1-8-7-10(30-29-8)11-12(16(20,21)18(25,26)27)13(17(22,23)24)15(19)28-14(11)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyMFLPLTAMGTZOOS-UHFFFAOYSA-N
MW440.27 g/mol
LogP6.52
Rot. Bonds3

About 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole

5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole (PubChem CID 16743532) has the molecular formula C18H9F9N2O and a molecular weight of 440.27 g/mol. Its IUPAC name is 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole
PubChem CID16743532
Molecular FormulaC18H9F9N2O
Molecular Weight440.27 g/mol
Exact Mass440.06
IUPAC Name5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole
SMILESCc1cc(-c2c(-c3ccccc3)nc(F)c(C(F)(F)F)c2C(F)(F)C(F)(F)F)on1
InChIInChI=1S/C18H9F9N2O/c1-8-7-10(30-29-8)11-12(16(20,21)18(25,26)27)13(17(22,23)24)15(19)28-14(11)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyMFLPLTAMGTZOOS-UHFFFAOYSA-N
XLogP6.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.27
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole (CID 16743532) is 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole is Cc1cc(-c2c(-c3ccccc3)nc(F)c(C(F)(F)F)c2C(F)(F)C(F)(F)F)on1.
What is the InChIKey of 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole?
The InChIKey is MFLPLTAMGTZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F9N2O/c1-8-7-10(30-29-8)11-12(16(20,21)18(25,26)27)13(17(22,23)24)15(19)28-14(11)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole?
5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole has a molecular weight of 440.27 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 16743532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).