6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole

C22H16F4N2O2 — CID 139040790

IUPAC6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole
SMILESCC(C)(C)Oc1c(F)c(F)c(F)c(-c2ccccn2)c1-c1nc2ccc(F)cc2o1
InChIInChI=1S/C22H16F4N2O2/c1-22(2,3)30-20-16(21-28-12-8-7-11(23)10-14(12)29-21)15(13-6-4-5-9-27-13)17(24)18(25)19(20)26/h4-10H,1-3H3
InChIKeyXXPFJKACTGLXJT-UHFFFAOYSA-N
MW416.37 g/mol
LogP6.29
Rot. Bonds3

About 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole

6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole (PubChem CID 139040790) has the molecular formula C22H16F4N2O2 and a molecular weight of 416.37 g/mol. Its IUPAC name is 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole
PubChem CID139040790
Molecular FormulaC22H16F4N2O2
Molecular Weight416.37 g/mol
Exact Mass416.11
IUPAC Name6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole
SMILESCC(C)(C)Oc1c(F)c(F)c(F)c(-c2ccccn2)c1-c1nc2ccc(F)cc2o1
InChIInChI=1S/C22H16F4N2O2/c1-22(2,3)30-20-16(21-28-12-8-7-11(23)10-14(12)29-21)15(13-6-4-5-9-27-13)17(24)18(25)19(20)26/h4-10H,1-3H3
InChIKeyXXPFJKACTGLXJT-UHFFFAOYSA-N
XLogP6.29
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole (CID 139040790) is 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole is CC(C)(C)Oc1c(F)c(F)c(F)c(-c2ccccn2)c1-c1nc2ccc(F)cc2o1.
What is the InChIKey of 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole?
The InChIKey is XXPFJKACTGLXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O2/c1-22(2,3)30-20-16(21-28-12-8-7-11(23)10-14(12)29-21)15(13-6-4-5-9-27-13)17(24)18(25)19(20)26/h4-10H,1-3H3.
What are the key properties of 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole?
6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 416.37 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 139040790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).