3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C21H18F3N3O2 — CID 118161983

IUPAC3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)(C)c1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
InChIInChI=1S/C21H18F3N3O2/c1-20(2,3)18-11-27(12-25-18)19-16-10-14(6-9-17(16)29-26-19)13-4-7-15(8-5-13)28-21(22,23)24/h4-12H,1-3H3
InChIKeyPPZRHWKMOUSEEA-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.88
Rot. Bonds3

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

3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161983) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161983
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)(C)c1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
InChIInChI=1S/C21H18F3N3O2/c1-20(2,3)18-11-27(12-25-18)19-16-10-14(6-9-17(16)29-26-19)13-4-7-15(8-5-13)28-21(22,23)24/h4-12H,1-3H3
InChIKeyPPZRHWKMOUSEEA-UHFFFAOYSA-N
XLogP5.88
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161983) is 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CC(C)(C)c1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1.
What is the InChIKey of 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is PPZRHWKMOUSEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-20(2,3)18-11-27(12-25-18)19-16-10-14(6-9-17(16)29-26-19)13-4-7-15(8-5-13)28-21(22,23)24/h4-12H,1-3H3.
What are the key properties of 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 401.39 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).