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

C19H11F9N2O — CID 16743533

IUPAC5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole
SMILESCc1ccc(-c2nc(F)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2-c2cc(C)no2)cc1
InChIInChI=1S/C19H11F9N2O/c1-8-3-5-10(6-4-8)15-12(11-7-9(2)30-31-11)13(17(21,22)19(26,27)28)14(16(20)29-15)18(23,24)25/h3-7H,1-2H3
InChIKeyXEQHRMZAWUNBMR-UHFFFAOYSA-N
MW454.29 g/mol
LogP6.83
Rot. Bonds3

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

5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole (PubChem CID 16743533) has the molecular formula C19H11F9N2O and a molecular weight of 454.29 g/mol. Its IUPAC name is 5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole
PubChem CID16743533
Molecular FormulaC19H11F9N2O
Molecular Weight454.29 g/mol
Exact Mass454.07
IUPAC Name5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole
SMILESCc1ccc(-c2nc(F)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2-c2cc(C)no2)cc1
InChIInChI=1S/C19H11F9N2O/c1-8-3-5-10(6-4-8)15-12(11-7-9(2)30-31-11)13(17(21,22)19(26,27)28)14(16(20)29-15)18(23,24)25/h3-7H,1-2H3
InChIKeyXEQHRMZAWUNBMR-UHFFFAOYSA-N
XLogP6.83
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 56.83
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-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole (CID 16743533) is 5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole is Cc1ccc(-c2nc(F)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2-c2cc(C)no2)cc1.
What is the InChIKey of 5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole?
The InChIKey is XEQHRMZAWUNBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F9N2O/c1-8-3-5-10(6-4-8)15-12(11-7-9(2)30-31-11)13(17(21,22)19(26,27)28)14(16(20)29-15)18(23,24)25/h3-7H,1-2H3.
What are the key properties of 5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole?
5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole has a molecular weight of 454.29 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-fluoro-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 16743533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).