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

C18H12F3N3O2 — CID 118161990

IUPAC3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
InChIInChI=1S/C18H12F3N3O2/c1-11-9-24(10-22-11)17-15-8-13(4-7-16(15)26-23-17)12-2-5-14(6-3-12)25-18(19,20)21/h2-10H,1H3
InChIKeyOCMRBUKXJNYXLW-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.89
Rot. Bonds3

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

3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161990) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161990
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
InChIInChI=1S/C18H12F3N3O2/c1-11-9-24(10-22-11)17-15-8-13(4-7-16(15)26-23-17)12-2-5-14(6-3-12)25-18(19,20)21/h2-10H,1H3
InChIKeyOCMRBUKXJNYXLW-UHFFFAOYSA-N
XLogP4.89
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161990) is 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cc1cn(-c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is OCMRBUKXJNYXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c1-11-9-24(10-22-11)17-15-8-13(4-7-16(15)26-23-17)12-2-5-14(6-3-12)25-18(19,20)21/h2-10H,1H3.
What are the key properties of 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 359.31 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).