3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C12H11F3N2O2 — CID 67449098

IUPAC3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(-c2ncon2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-7(2)19-10-4-3-8(11-16-6-18-17-11)5-9(10)12(13,14)15/h3-7H,1-2H3
InChIKeyTUPYSZHUYPWPJK-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.54
Rot. Bonds3

About 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 67449098) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID67449098
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(-c2ncon2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-7(2)19-10-4-3-8(11-16-6-18-17-11)5-9(10)12(13,14)15/h3-7H,1-2H3
InChIKeyTUPYSZHUYPWPJK-UHFFFAOYSA-N
XLogP3.54
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 67449098) is 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CC(C)Oc1ccc(-c2ncon2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is TUPYSZHUYPWPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7(2)19-10-4-3-8(11-16-6-18-17-11)5-9(10)12(13,14)15/h3-7H,1-2H3.
What are the key properties of 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 272.23 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67449098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).