3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C13H13ClFN3O — CID 104900536

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1cccc(Cl)c1Cc1noc([C@H]2CCCN2)n1
InChIInChI=1S/C13H13ClFN3O/c14-9-3-1-4-10(15)8(9)7-12-17-13(19-18-12)11-5-2-6-16-11/h1,3-4,11,16H,2,5-7H2/t11-/m1/s1
InChIKeyQZIJZLNZUCAYPV-LLVKDONJSA-N
MW281.72 g/mol
LogP2.88
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104900536) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID104900536
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESFc1cccc(Cl)c1Cc1noc([C@H]2CCCN2)n1
InChIInChI=1S/C13H13ClFN3O/c14-9-3-1-4-10(15)8(9)7-12-17-13(19-18-12)11-5-2-6-16-11/h1,3-4,11,16H,2,5-7H2/t11-/m1/s1
InChIKeyQZIJZLNZUCAYPV-LLVKDONJSA-N
XLogP2.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63024370
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914918
3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900480
3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 64561284
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
(3R,5R)-5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912230
3-(pyridin-3-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55087040
5-piperidin-2-yl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 62502676
3-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743359
5-[(2-chloro-6-fluorophenyl)methyl]-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221648
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 104900536) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole is Fc1cccc(Cl)c1Cc1noc([C@H]2CCCN2)n1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is QZIJZLNZUCAYPV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c14-9-3-1-4-10(15)8(9)7-12-17-13(19-18-12)11-5-2-6-16-11/h1,3-4,11,16H,2,5-7H2/t11-/m1/s1.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 281.72 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104900536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).