5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride

C13H11ClF5N3O — CID 120836778

IUPAC5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.FC1(F)CNC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C13H10F5N3O.ClH/c14-12(15)5-9(19-6-12)11-20-10(21-22-11)7-2-1-3-8(4-7)13(16,17)18;/h1-4,9,19H,5-6H2;1H
InChIKeyZTSBYHNGBGRVTO-UHFFFAOYSA-N
MW355.69 g/mol
LogP3.85
Rot. Bonds2

About 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride

5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120836778) has the molecular formula C13H11ClF5N3O and a molecular weight of 355.69 g/mol. Its IUPAC name is 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120836778
Molecular FormulaC13H11ClF5N3O
Molecular Weight355.69 g/mol
Exact Mass355.05
IUPAC Name5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.FC1(F)CNC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C13H10F5N3O.ClH/c14-12(15)5-9(19-6-12)11-20-10(21-22-11)7-2-1-3-8(4-7)13(16,17)18;/h1-4,9,19H,5-6H2;1H
InChIKeyZTSBYHNGBGRVTO-UHFFFAOYSA-N
XLogP3.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835832
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
5-(4,4-difluoropyrrolidin-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 120892327
5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120841550
5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 120835482
[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 56770532
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095594
5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 119947933
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
CID 71784129
1-(4-propan-2-ylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16875651
(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 120836778) is 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride is Cl.FC1(F)CNC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1.
What is the InChIKey of 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is ZTSBYHNGBGRVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5N3O.ClH/c14-12(15)5-9(19-6-12)11-20-10(21-22-11)7-2-1-3-8(4-7)13(16,17)18;/h1-4,9,19H,5-6H2;1H.
What are the key properties of 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 355.69 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120836778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).