2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile

C10H11F4N3O2 — CID 106528007

IUPAC2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCC(C#N)Cc1nc(COCC(F)(F)C(F)F)no1
InChIInChI=1S/C10H11F4N3O2/c1-6(3-15)2-8-16-7(17-19-8)4-18-5-10(13,14)9(11)12/h6,9H,2,4-5H2,1H3
InChIKeyBAXUHBHSHKVFST-UHFFFAOYSA-N
MW281.21 g/mol
LogP2.19
Rot. Bonds7

About 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile

2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106528007) has the molecular formula C10H11F4N3O2 and a molecular weight of 281.21 g/mol. Its IUPAC name is 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106528007
Molecular FormulaC10H11F4N3O2
Molecular Weight281.21 g/mol
Exact Mass281.08
IUPAC Name2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCC(C#N)Cc1nc(COCC(F)(F)C(F)F)no1
InChIInChI=1S/C10H11F4N3O2/c1-6(3-15)2-8-16-7(17-19-8)4-18-5-10(13,14)9(11)12/h6,9H,2,4-5H2,1H3
InChIKeyBAXUHBHSHKVFST-UHFFFAOYSA-N
XLogP2.19
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 58044391
5-Cyclobutyl-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1,2,4-oxadiazole
CID 58044413
5-Cyclopropyl-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1,2,4-oxadiazole
CID 58044425
3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 58044668
3-(1,1-Difluoropropoxymethyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 68081409
5-Cyclopropyl-3-(1,1-difluoropropoxymethyl)-1,2,4-oxadiazole
CID 68081410
3-(1,1-Difluoropropoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 68081667
5-Cyclobutyl-3-(1,1-difluoropropoxymethyl)-1,2,4-oxadiazole
CID 68083977
5-Cyclobutyl-3-(1,1-difluoroethoxymethyl)-1,2,4-oxadiazole
CID 68641256
3-(1,1-Difluoroethoxymethyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 68641633
5-Cyclopropyl-3-(1,1-difluoroethoxymethyl)-1,2,4-oxadiazole
CID 68641819
5-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 89981814

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106528007) is 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile is CC(C#N)Cc1nc(COCC(F)(F)C(F)F)no1.
What is the InChIKey of 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is BAXUHBHSHKVFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N3O2/c1-6(3-15)2-8-16-7(17-19-8)4-18-5-10(13,14)9(11)12/h6,9H,2,4-5H2,1H3.
What are the key properties of 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 281.21 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106528007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).