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

C8H9F3N4O — CID 103367094

IUPAC3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile
SMILESCc1noc(CNCC(C#N)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O/c1-5-14-7(16-15-5)4-13-3-6(2-12)8(9,10)11/h6,13H,3-4H2,1H3
InChIKeyWYCOYBCJXBGSNU-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.17
Rot. Bonds4

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

3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile (PubChem CID 103367094) has the molecular formula C8H9F3N4O and a molecular weight of 234.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile
PubChem CID103367094
Molecular FormulaC8H9F3N4O
Molecular Weight234.18 g/mol
Exact Mass234.07
IUPAC Name3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile
SMILESCc1noc(CNCC(C#N)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O/c1-5-14-7(16-15-5)4-13-3-6(2-12)8(9,10)11/h6,13H,3-4H2,1H3
InChIKeyWYCOYBCJXBGSNU-UHFFFAOYSA-N
XLogP1.17
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-ol
CID 61014735
2,2-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]butanenitrile
CID 65249357
3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 62893857
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiohydroxylamine
CID 155238388
N'-hydroxy-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanimidamide
CID 77027890
2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 59777410
1,5-dimethyl-4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]pyrrole-2-carbonitrile
CID 115614626
3,3,3-trifluoro-2-[(furan-2-ylmethylamino)methyl]propanenitrile
CID 103366989
N-chloro-1-(3-methyl-1,2,4-oxadiazol-5-yl)methanamine
CID 165372391
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol
CID 54903619
2-[[[2-(ethoxymethyl)phenyl]methylamino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367080
1-(2-butoxyethoxy)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-2-ol
CID 61013891

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile (CID 103367094) is 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile is Cc1noc(CNCC(C#N)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile?
The InChIKey is WYCOYBCJXBGSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O/c1-5-14-7(16-15-5)4-13-3-6(2-12)8(9,10)11/h6,13H,3-4H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile has a molecular weight of 234.18 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile is sourced from PubChem (CID 103367094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).