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

C13H21ClN2O — CID 43164921

IUPAC2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCCCCC1CCC(c2nnc(CCl)o2)CC1
InChIInChI=1S/C13H21ClN2O/c1-2-3-4-10-5-7-11(8-6-10)13-16-15-12(9-14)17-13/h10-11H,2-9H2,1H3
InChIKeyRICRIZNDGGNEHF-UHFFFAOYSA-N
MW256.78 g/mol
LogP4.27
Rot. Bonds5

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

2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole (PubChem CID 43164921) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole
PubChem CID43164921
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCCCCC1CCC(c2nnc(CCl)o2)CC1
InChIInChI=1S/C13H21ClN2O/c1-2-3-4-10-5-7-11(8-6-10)13-16-15-12(9-14)17-13/h10-11H,2-9H2,1H3
InChIKeyRICRIZNDGGNEHF-UHFFFAOYSA-N
XLogP4.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 54.27
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

2-(4-butylcyclohexyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 43513173
2-(chloromethyl)-5-cyclopentyl-1,3,4-oxadiazole
CID 30060551
4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66678117
2-(4-butylcyclohexyl)-5-chloro-1,3-benzoxazol-6-amine
CID 115539761
(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methanamine;hydrochloride
CID 75481650
5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione
CID 2763330
2-(3-chloropropyl)-5-cyclopentyl-1,3,4-oxadiazole
CID 43513428
1-[5-(4-butylcyclohexyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326434
5-(4-butylcyclohexyl)-4-chloro-1,2-oxazol-3-amine
CID 79555600
2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
CID 15597091
hexane;pentylcyclopropane
CID 159592467
4-(4-butylcyclohexyl)pyridine;ethane
CID 143311003

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole (CID 43164921) is 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole is CCCCC1CCC(c2nnc(CCl)o2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The InChIKey is RICRIZNDGGNEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-2-3-4-10-5-7-11(8-6-10)13-16-15-12(9-14)17-13/h10-11H,2-9H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole?
2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole has a molecular weight of 256.78 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43164921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).