3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C20H16F3N3O2 — CID 118161956

IUPAC3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)c1nccn1-c1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H16F3N3O2/c1-12(2)18-24-9-10-26(18)19-16-11-14(5-8-17(16)28-25-19)13-3-6-15(7-4-13)27-20(21,22)23/h3-12H,1-2H3
InChIKeyJUFKVLXKARDUPS-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.70
Rot. Bonds4

About 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161956) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161956
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)c1nccn1-c1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H16F3N3O2/c1-12(2)18-24-9-10-26(18)19-16-11-14(5-8-17(16)28-25-19)13-3-6-15(7-4-13)27-20(21,22)23/h3-12H,1-2H3
InChIKeyJUFKVLXKARDUPS-UHFFFAOYSA-N
XLogP5.70
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161956) is 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CC(C)c1nccn1-c1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is JUFKVLXKARDUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-12(2)18-24-9-10-26(18)19-16-11-14(5-8-17(16)28-25-19)13-3-6-15(7-4-13)27-20(21,22)23/h3-12H,1-2H3.
What are the key properties of 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 387.36 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).