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

C19H14F3N3O2 — CID 118180324

IUPAC3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCc1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
InChIInChI=1S/C19H14F3N3O2/c1-2-14-10-25(11-23-14)18-16-9-13(5-8-17(16)27-24-18)12-3-6-15(7-4-12)26-19(20,21)22/h3-11H,2H2,1H3
InChIKeyNNLPZPVMVLXHNY-UHFFFAOYSA-N
MW373.33 g/mol
LogP5.14
Rot. Bonds4

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

3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118180324) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118180324
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCc1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
InChIInChI=1S/C19H14F3N3O2/c1-2-14-10-25(11-23-14)18-16-9-13(5-8-17(16)27-24-18)12-3-6-15(7-4-12)26-19(20,21)22/h3-11H,2H2,1H3
InChIKeyNNLPZPVMVLXHNY-UHFFFAOYSA-N
XLogP5.14
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118180324) is 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CCc1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1.
What is the InChIKey of 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is NNLPZPVMVLXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-2-14-10-25(11-23-14)18-16-9-13(5-8-17(16)27-24-18)12-3-6-15(7-4-12)26-19(20,21)22/h3-11H,2H2,1H3.
What are the key properties of 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 373.33 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118180324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).