5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile

C11H9F3N4O2 — CID 106525864

IUPAC5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(CCC(F)(F)F)no2)c1C#N
InChIInChI=1S/C11H9F3N4O2/c1-6-7(5-15)8(17-19-6)4-10-16-9(18-20-10)2-3-11(12,13)14/h2-4H2,1H3
InChIKeyCBZMRXUHWSWURZ-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.32
Rot. Bonds4

About 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile

5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile (PubChem CID 106525864) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
PubChem CID106525864
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(CCC(F)(F)F)no2)c1C#N
InChIInChI=1S/C11H9F3N4O2/c1-6-7(5-15)8(17-19-6)4-10-16-9(18-20-10)2-3-11(12,13)14/h2-4H2,1H3
InChIKeyCBZMRXUHWSWURZ-UHFFFAOYSA-N
XLogP2.32
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile with MolForge

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Related Compounds

3-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106523603
3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106527760
3-[(3-amino-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106525114
4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525870
5-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-4-carbonitrile
CID 106527573
3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106524282
3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79964447
4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 79954373
[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660181
4-amino-6-methyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carbonitrile
CID 116647054
N-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79955022
2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525866

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile (CID 106525864) is 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile is Cc1onc(Cc2nc(CCC(F)(F)F)no2)c1C#N.
What is the InChIKey of 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The InChIKey is CBZMRXUHWSWURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-6-7(5-15)8(17-19-6)4-10-16-9(18-20-10)2-3-11(12,13)14/h2-4H2,1H3.
What are the key properties of 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile has a molecular weight of 286.21 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 106525864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).