3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole

C13H20F2N2O — CID 167237870

IUPAC3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole
SMILESCC(F)(F)c1nc(C2CCCCCCCC2)no1
InChIInChI=1S/C13H20F2N2O/c1-13(14,15)12-16-11(17-18-12)10-8-6-4-2-3-5-7-9-10/h10H,2-9H2,1H3
InChIKeyHCQZOTWHTFVOLY-UHFFFAOYSA-N
MW258.31 g/mol
LogP4.40
Rot. Bonds2

About 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole

3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole (PubChem CID 167237870) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole
PubChem CID167237870
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole
SMILESCC(F)(F)c1nc(C2CCCCCCCC2)no1
InChIInChI=1S/C13H20F2N2O/c1-13(14,15)12-16-11(17-18-12)10-8-6-4-2-3-5-7-9-10/h10H,2-9H2,1H3
InChIKeyHCQZOTWHTFVOLY-UHFFFAOYSA-N
XLogP4.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-2,3-dimethylbutan-2-amine
CID 80601737
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 80601727
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-2,3-dimethylbutan-2-amine
CID 65261284
2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-propan-2-yl-λ4-sulfane
CID 58057165
2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine
CID 113308663
3-cyclopentyl-5-methyl-1,2,4-oxadiazole
CID 90327686
3-piperidin-4-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 55181625
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)-2-methylbutan-2-amine
CID 65390099
(1S)-1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylpropan-1-amine
CID 93357432
(3-cyclohexyl-1,2,4-oxadiazol-5-yl)hydrazine
CID 62596343
2,3-dimethyl-3-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65425779
3-piperidin-4-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
CID 79660117

Frequently Asked Questions

What is the IUPAC name of 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole (CID 167237870) is 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole is CC(F)(F)c1nc(C2CCCCCCCC2)no1.
What is the InChIKey of 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The InChIKey is HCQZOTWHTFVOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-13(14,15)12-16-11(17-18-12)10-8-6-4-2-3-5-7-9-10/h10H,2-9H2,1H3.
What are the key properties of 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole?
3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole has a molecular weight of 258.31 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclononyl-5-(1,1-difluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167237870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).