5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole

C11H9ClF2N2O — CID 54959267

IUPAC5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C11H9ClF2N2O/c1-6(12)11-15-10(16-17-11)4-7-2-8(13)5-9(14)3-7/h2-3,5-6H,4H2,1H3
InChIKeyFJUGQDIZPUBSIF-UHFFFAOYSA-N
MW258.65 g/mol
LogP3.24
Rot. Bonds3

About 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole

5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 54959267) has the molecular formula C11H9ClF2N2O and a molecular weight of 258.65 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID54959267
Molecular FormulaC11H9ClF2N2O
Molecular Weight258.65 g/mol
Exact Mass258.04
IUPAC Name5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C11H9ClF2N2O/c1-6(12)11-15-10(16-17-11)4-7-2-8(13)5-9(14)3-7/h2-3,5-6H,4H2,1H3
InChIKeyFJUGQDIZPUBSIF-UHFFFAOYSA-N
XLogP3.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350013
1-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 61496533
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 63349816
2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63560275
(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 107836774
1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478079
[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-thiophen-2-ylmethanamine
CID 115284923
2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 54959365
(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 11792909
3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
CID 25490822
(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 10852915
5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 63771999

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole (CID 54959267) is 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole is CC(Cl)c1nc(Cc2cc(F)cc(F)c2)no1.
What is the InChIKey of 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is FJUGQDIZPUBSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O/c1-6(12)11-15-10(16-17-11)4-7-2-8(13)5-9(14)3-7/h2-3,5-6H,4H2,1H3.
What are the key properties of 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 258.65 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 54959267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).