3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole

C7H7ClF2N2O — CID 127004912

IUPAC3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole
SMILESFC1(F)CC(c2nc(CCl)no2)C1
InChIInChI=1S/C7H7ClF2N2O/c8-3-5-11-6(13-12-5)4-1-7(9,10)2-4/h4H,1-3H2
InChIKeyVYPCQWPRWSQYTL-UHFFFAOYSA-N
MW208.59 g/mol
LogP2.32
Rot. Bonds2

About 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole

3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole (PubChem CID 127004912) has the molecular formula C7H7ClF2N2O and a molecular weight of 208.59 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole
PubChem CID127004912
Molecular FormulaC7H7ClF2N2O
Molecular Weight208.59 g/mol
Exact Mass208.02
IUPAC Name3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole
SMILESFC1(F)CC(c2nc(CCl)no2)C1
InChIInChI=1S/C7H7ClF2N2O/c8-3-5-11-6(13-12-5)4-1-7(9,10)2-4/h4H,1-3H2
InChIKeyVYPCQWPRWSQYTL-UHFFFAOYSA-N
XLogP2.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 52.32
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-(Chloromethyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 4068114
3-(Chloromethyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 18332323
5-Butyl-3-(chloromethyl)-1,2,4-oxadiazole
CID 21431599
5-(Chloromethyl)-3-cyclobutyl-1,2,4-oxadiazole
CID 53415054
5-(3,3-Difluorocyclobutyl)-3-ethyl-1,2,4-oxadiazole
CID 68043805
3-Tert-butyl-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole
CID 69756886
5-(3,3-Difluorocyclobutyl)-3-methyl-1,2,4-oxadiazole
CID 91029568
3-(3,3-Difluorocyclobutyl)-5-pentan-2-yl-1,2,4-oxadiazole
CID 166882396
3-(Difluoromethyl)-5-pentan-2-yl-1,2,4-oxadiazole
CID 169625034
3-(Chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 43120222
3-(Chloromethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 65710747
5-(3-Chloropropyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008368

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole (CID 127004912) is 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole is FC1(F)CC(c2nc(CCl)no2)C1.
What is the InChIKey of 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole?
The InChIKey is VYPCQWPRWSQYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O/c8-3-5-11-6(13-12-5)4-1-7(9,10)2-4/h4H,1-3H2.
What are the key properties of 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole has a molecular weight of 208.59 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127004912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).