3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C10H5ClF4N2O — CID 5311734

IUPAC3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFc1ccc(C(F)(F)F)cc1-c1nc(CCl)no1
InChIInChI=1S/C10H5ClF4N2O/c11-4-8-16-9(18-17-8)6-3-5(10(13,14)15)1-2-7(6)12/h1-3H,4H2
InChIKeyCSIWLHRNWBWEQO-UHFFFAOYSA-N
MW280.61 g/mol
LogP3.63
Rot. Bonds2

About 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 5311734) has the molecular formula C10H5ClF4N2O and a molecular weight of 280.61 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID5311734
Molecular FormulaC10H5ClF4N2O
Molecular Weight280.61 g/mol
Exact Mass280.00
IUPAC Name3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFc1ccc(C(F)(F)F)cc1-c1nc(CCl)no1
InChIInChI=1S/C10H5ClF4N2O/c11-4-8-16-9(18-17-8)6-3-5(10(13,14)15)1-2-7(6)12/h1-3H,4H2
InChIKeyCSIWLHRNWBWEQO-UHFFFAOYSA-N
XLogP3.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.61
LogP ≤ 53.63
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

3,5-Diphenyl-1,2,4-oxadiazole
CID 136695
3-Methyl-5-phenyl-1,2,4-oxadiazole
CID 136937
3-Cyclohexyl-5-phenyl-1,2,4-oxadiazole
CID 876263
4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid
CID 10491405
3-(Chloromethyl)-5-phenyl-1,2,4-oxadiazole
CID 302154
3-(4-Chlorophenyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 2803952
5-(2-Fluorophenyl)-3-phenyl-1,2,4-oxadiazole
CID 2876651
3-Benzyl-5-phenyl-1,2,4-oxadiazole
CID 4215501
3-[5-(2-Fluorophenyl)-[1,2,4]oxadiazol-3-yl]benzamide
CID 44142326
(5-Phenyl-1,2,4-oxadiazol-3-yl)methanamine
CID 6484154
3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25180854
5-Phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 875076

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 5311734) is 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Fc1ccc(C(F)(F)F)cc1-c1nc(CCl)no1.
What is the InChIKey of 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CSIWLHRNWBWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF4N2O/c11-4-8-16-9(18-17-8)6-3-5(10(13,14)15)1-2-7(6)12/h1-3H,4H2.
What are the key properties of 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 280.61 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 5311734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).