3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole

C10H8ClFN2O — CID 43120187

IUPAC3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESFc1cccc(Cc2nc(CCl)no2)c1
InChIInChI=1S/C10H8ClFN2O/c11-6-9-13-10(15-14-9)5-7-2-1-3-8(12)4-7/h1-4H,5-6H2
InChIKeyFTHOKEKULDOICB-UHFFFAOYSA-N
MW226.64 g/mol
LogP2.54
Rot. Bonds3

About 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole

3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 43120187) has the molecular formula C10H8ClFN2O and a molecular weight of 226.64 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID43120187
Molecular FormulaC10H8ClFN2O
Molecular Weight226.64 g/mol
Exact Mass226.03
IUPAC Name3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESFc1cccc(Cc2nc(CCl)no2)c1
InChIInChI=1S/C10H8ClFN2O/c11-6-9-13-10(15-14-9)5-7-2-1-3-8(12)4-7/h1-4H,5-6H2
InChIKeyFTHOKEKULDOICB-UHFFFAOYSA-N
XLogP2.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 52.54
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-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345653
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350334
1-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61324398
1-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861786
5-[(3-fluorophenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944967
5-(3-bicyclo[3.2.1]octanyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 166326629
5-(azetidin-3-yloxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893907
2-ethoxy-1-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633864
3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345871
5-[(3-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769361
1-(3-fluorophenyl)-N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 86920071
N-[[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62504123

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole (CID 43120187) is 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole is Fc1cccc(Cc2nc(CCl)no2)c1.
What is the InChIKey of 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is FTHOKEKULDOICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O/c11-6-9-13-10(15-14-9)5-7-2-1-3-8(12)4-7/h1-4H,5-6H2.
What are the key properties of 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 226.64 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 43120187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).