5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole

C9H12F2N2O — CID 147268369

IUPAC5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C9H12F2N2O/c1-6-12-8(14-13-6)7-2-4-9(10,11)5-3-7/h7H,2-5H2,1H3
InChIKeyCPXWVGOVKRDEFY-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.67
Rot. Bonds1

About 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole

5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole (PubChem CID 147268369) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole
PubChem CID147268369
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C9H12F2N2O/c1-6-12-8(14-13-6)7-2-4-9(10,11)5-3-7/h7H,2-5H2,1H3
InChIKeyCPXWVGOVKRDEFY-UHFFFAOYSA-N
XLogP2.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole (CID 147268369) is 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole is Cc1noc(C2CCC(F)(F)CC2)n1.
What is the InChIKey of 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole?
The InChIKey is CPXWVGOVKRDEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-6-12-8(14-13-6)7-2-4-9(10,11)5-3-7/h7H,2-5H2,1H3.
What are the key properties of 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole?
5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole has a molecular weight of 202.20 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 147268369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).