3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole

C18H22ClFN2O — CID 5051000

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole
SMILESCCCC1CCC(c2nc(Cc3c(F)cccc3Cl)no2)CC1
InChIInChI=1S/C18H22ClFN2O/c1-2-4-12-7-9-13(10-8-12)18-21-17(22-23-18)11-14-15(19)5-3-6-16(14)20/h3,5-6,12-13H,2,4,7-11H2,1H3
InChIKeyULAAJWIMFGUWAW-UHFFFAOYSA-N
MW336.84 g/mol
LogP5.53
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole

3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole (PubChem CID 5051000) has the molecular formula C18H22ClFN2O and a molecular weight of 336.84 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole
PubChem CID5051000
Molecular FormulaC18H22ClFN2O
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole
SMILESCCCC1CCC(c2nc(Cc3c(F)cccc3Cl)no2)CC1
InChIInChI=1S/C18H22ClFN2O/c1-2-4-12-7-9-13(10-8-12)18-21-17(22-23-18)11-14-15(19)5-3-6-16(14)20/h3,5-6,12-13H,2,4,7-11H2,1H3
InChIKeyULAAJWIMFGUWAW-UHFFFAOYSA-N
XLogP5.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.84
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole (CID 5051000) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole is CCCC1CCC(c2nc(Cc3c(F)cccc3Cl)no2)CC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole?
The InChIKey is ULAAJWIMFGUWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O/c1-2-4-12-7-9-13(10-8-12)18-21-17(22-23-18)11-14-15(19)5-3-6-16(14)20/h3,5-6,12-13H,2,4,7-11H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole?
3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole has a molecular weight of 336.84 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-propylcyclohexyl)-1,2,4-oxadiazole is sourced from PubChem (CID 5051000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).