3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one

C12H13FN2O2 — CID 176861230

IUPAC3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(CCCCc2ccc(F)cc2)no1
InChIInChI=1S/C12H13FN2O2/c13-10-7-5-9(6-8-10)3-1-2-4-11-14-12(16)17-15-11/h5-8H,1-4H2,(H,14,15,16)
InChIKeyZIRDYWKRRDKLJE-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.07
Rot. Bonds5

About 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176861230) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID176861230
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(CCCCc2ccc(F)cc2)no1
InChIInChI=1S/C12H13FN2O2/c13-10-7-5-9(6-8-10)3-1-2-4-11-14-12(16)17-15-11/h5-8H,1-4H2,(H,14,15,16)
InChIKeyZIRDYWKRRDKLJE-UHFFFAOYSA-N
XLogP2.07
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 135480523
(5-Hydroxy-1,2,4-oxadiazol-3-yl)(phenyl)methanone oxime
CID 135411400
3-Benzyl-1,2,4-oxadiazol-5(2H)-one
CID 135677617
3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 135487511
3-(3-Methylbenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136072239
3-Phenethyl-1,2,4-oxadiazol-5(4H)-one
CID 136117028
3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one
CID 137224948
3-(2-Phenylethyl)-4-methylsydnone
CID 3082702
3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 136165594
3-(2-Chloro-6-fluorobenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136043716
3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-ol
CID 136044774
3-(2-Chloro-4-fluorobenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136093849

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one (CID 176861230) is 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(CCCCc2ccc(F)cc2)no1.
What is the InChIKey of 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ZIRDYWKRRDKLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-10-7-5-9(6-8-10)3-1-2-4-11-14-12(16)17-15-11/h5-8H,1-4H2,(H,14,15,16).
What are the key properties of 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 236.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176861230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).