2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

C11H12F3N3O — CID 106525866

IUPAC2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C11H12F3N3O/c1-10(2)6(5-15)8(10)9-16-7(17-18-9)3-4-11(12,13)14/h6,8H,3-4H2,1-2H3
InChIKeyWWPJZMHFIIIZDD-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.83
Rot. Bonds3

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

2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 106525866) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID106525866
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C11H12F3N3O/c1-10(2)6(5-15)8(10)9-16-7(17-18-9)3-4-11(12,13)14/h6,8H,3-4H2,1-2H3
InChIKeyWWPJZMHFIIIZDD-UHFFFAOYSA-N
XLogP2.83
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106526843
3-(3-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 106525830
2,2-dimethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524526
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106526048
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524202
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523519
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523851
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524600
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524298
2,2-dimethyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524568
3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106527562
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523981

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 106525866) is 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is CC1(C)C(C#N)C1c1nc(CCC(F)(F)F)no1.
What is the InChIKey of 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is WWPJZMHFIIIZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-10(2)6(5-15)8(10)9-16-7(17-18-9)3-4-11(12,13)14/h6,8H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 259.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 106525866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).