3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile

C9H11F2N3O2 — CID 106527740

IUPAC3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESN#CCCc1nc(CCOCC(F)F)no1
InChIInChI=1S/C9H11F2N3O2/c10-7(11)6-15-5-3-8-13-9(16-14-8)2-1-4-12/h7H,1-3,5-6H2
InChIKeyLTHIAZGQIWOWDF-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.35
Rot. Bonds7

About 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile

3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106527740) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106527740
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESN#CCCc1nc(CCOCC(F)F)no1
InChIInChI=1S/C9H11F2N3O2/c10-7(11)6-15-5-3-8-13-9(16-14-8)2-1-4-12/h7H,1-3,5-6H2
InChIKeyLTHIAZGQIWOWDF-UHFFFAOYSA-N
XLogP1.35
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211755
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 103151056
5-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-ethylpentan-1-amine
CID 103146362
4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 103146258
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524226
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 103150951
2-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273848
3-bromo-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103211790
1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine
CID 103151068
4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103146434
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103146315
4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523822

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106527740) is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile is N#CCCc1nc(CCOCC(F)F)no1.
What is the InChIKey of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is LTHIAZGQIWOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c10-7(11)6-15-5-3-8-13-9(16-14-8)2-1-4-12/h7H,1-3,5-6H2.
What are the key properties of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 231.20 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106527740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).