3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole

C10H7BrClFN2O — CID 82797957

IUPAC3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C10H7BrClFN2O/c1-5(12)10-14-9(15-16-10)6-2-3-8(13)7(11)4-6/h2-5H,1H3
InChIKeySNVLMRYGPYEOBL-UHFFFAOYSA-N
MW305.53 g/mol
LogP3.94
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole

3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole (PubChem CID 82797957) has the molecular formula C10H7BrClFN2O and a molecular weight of 305.53 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
PubChem CID82797957
Molecular FormulaC10H7BrClFN2O
Molecular Weight305.53 g/mol
Exact Mass303.94
IUPAC Name3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C10H7BrClFN2O/c1-5(12)10-14-9(15-16-10)6-2-3-8(13)7(11)4-6/h2-5H,1H3
InChIKeySNVLMRYGPYEOBL-UHFFFAOYSA-N
XLogP3.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.53
LogP ≤ 53.94
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-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 107916206
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 82802644
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 82810490
3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 82788334
[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 82809079
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901533
3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 82801885
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82803670

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole (CID 82797957) is 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole is CC(Cl)c1nc(-c2ccc(F)c(Br)c2)no1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole?
The InChIKey is SNVLMRYGPYEOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2O/c1-5(12)10-14-9(15-16-10)6-2-3-8(13)7(11)4-6/h2-5H,1H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole?
3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole has a molecular weight of 305.53 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 82797957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).