4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol

C13H12F3N3O2 — CID 136967991

IUPAC4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
SMILESOc1ccc(-c2noc(C3CCCN3)n2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)8-6-7(3-4-10(8)20)11-18-12(21-19-11)9-2-1-5-17-9/h3-4,6,9,17,20H,1-2,5H2
InChIKeyZRWZJVPDZODAOR-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.89
Rot. Bonds2

About 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol

4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol (PubChem CID 136967991) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
PubChem CID136967991
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
SMILESOc1ccc(-c2noc(C3CCCN3)n2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)8-6-7(3-4-10(8)20)11-18-12(21-19-11)9-2-1-5-17-9/h3-4,6,9,17,20H,1-2,5H2
InChIKeyZRWZJVPDZODAOR-UHFFFAOYSA-N
XLogP2.89
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol?
The IUPAC name of 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol (CID 136967991) is 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol is Oc1ccc(-c2noc(C3CCCN3)n2)cc1C(F)(F)F.
What is the InChIKey of 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol?
The InChIKey is ZRWZJVPDZODAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)8-6-7(3-4-10(8)20)11-18-12(21-19-11)9-2-1-5-17-9/h3-4,6,9,17,20H,1-2,5H2.
What are the key properties of 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol?
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol has a molecular weight of 299.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol is sourced from PubChem (CID 136967991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).