3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one

C18H22ClFN2O2 — CID 135368865

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one
SMILESCC1(C)CCC(Cn2c(Cc3c(F)cccc3Cl)noc2=O)CC1
InChIInChI=1S/C18H22ClFN2O2/c1-18(2)8-6-12(7-9-18)11-22-16(21-24-17(22)23)10-13-14(19)4-3-5-15(13)20/h3-5,12H,6-11H2,1-2H3
InChIKeyBTQONNYZICACRN-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.44
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135368865) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135368865
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one
SMILESCC1(C)CCC(Cn2c(Cc3c(F)cccc3Cl)noc2=O)CC1
InChIInChI=1S/C18H22ClFN2O2/c1-18(2)8-6-12(7-9-18)11-22-16(21-24-17(22)23)10-13-14(19)4-3-5-15(13)20/h3-5,12H,6-11H2,1-2H3
InChIKeyBTQONNYZICACRN-UHFFFAOYSA-N
XLogP4.44
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one (CID 135368865) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one is CC1(C)CCC(Cn2c(Cc3c(F)cccc3Cl)noc2=O)CC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is BTQONNYZICACRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-18(2)8-6-12(7-9-18)11-22-16(21-24-17(22)23)10-13-14(19)4-3-5-15(13)20/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 352.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-dimethylcyclohexyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).