2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C13H12F3N3O — CID 146424927

IUPAC2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnco2)cc1N1CCCC1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)10-4-3-9(12-18-17-8-20-12)7-11(10)19-5-1-2-6-19/h3-4,7-8H,1-2,5-6H2
InChIKeyURRLRXLBBSAGDM-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.36
Rot. Bonds2

About 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 146424927) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID146424927
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnco2)cc1N1CCCC1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)10-4-3-9(12-18-17-8-20-12)7-11(10)19-5-1-2-6-19/h3-4,7-8H,1-2,5-6H2
InChIKeyURRLRXLBBSAGDM-UHFFFAOYSA-N
XLogP3.36
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 146424927) is 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(-c2nnco2)cc1N1CCCC1.
What is the InChIKey of 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is URRLRXLBBSAGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)10-4-3-9(12-18-17-8-20-12)7-11(10)19-5-1-2-6-19/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 283.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 146424927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).