5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C13H13F2N3O2 — CID 120835482

IUPAC5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(C2CC(F)(F)CN2)n1
InChIInChI=1S/C13H13F2N3O2/c1-19-10-5-3-2-4-8(10)11-17-12(20-18-11)9-6-13(14,15)7-16-9/h2-5,9,16H,6-7H2,1H3
InChIKeyGVSLLSDCWLQKLY-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.41
Rot. Bonds3

About 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 120835482) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID120835482
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(C2CC(F)(F)CN2)n1
InChIInChI=1S/C13H13F2N3O2/c1-19-10-5-3-2-4-8(10)11-17-12(20-18-11)9-6-13(14,15)7-16-9/h2-5,9,16H,6-7H2,1H3
InChIKeyGVSLLSDCWLQKLY-UHFFFAOYSA-N
XLogP2.41
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 120835468
3-(2-methoxyphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93093295
3-(3-chlorophenyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835832
(2R,3S)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylmorpholine
CID 120955592
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63346269
5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120836778
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344313
3-(5-fluoro-2-methoxyphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 82624437
5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 110203246
N-cyclopropyl-3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 55096100
5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole
CID 120838871
5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120841550

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 120835482) is 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(C2CC(F)(F)CN2)n1.
What is the InChIKey of 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is GVSLLSDCWLQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-19-10-5-3-2-4-8(10)11-17-12(20-18-11)9-6-13(14,15)7-16-9/h2-5,9,16H,6-7H2,1H3.
What are the key properties of 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 281.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 120835482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).