3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

C15H13F2N3O — CID 106524202

IUPAC3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C15H13F2N3O/c1-15(2)11(7-18)13(15)14-19-12(20-21-14)5-8-3-9(16)6-10(17)4-8/h3-4,6,11,13H,5H2,1-2H3
InChIKeyIEGUYTCHIKYSKE-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.20
Rot. Bonds3

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

3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 106524202) has the molecular formula C15H13F2N3O and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID106524202
Molecular FormulaC15H13F2N3O
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C15H13F2N3O/c1-15(2)11(7-18)13(15)14-19-12(20-21-14)5-8-3-9(16)6-10(17)4-8/h3-4,6,11,13H,5H2,1-2H3
InChIKeyIEGUYTCHIKYSKE-UHFFFAOYSA-N
XLogP3.20
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 106524202) is 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)C(C#N)C1c1nc(Cc2cc(F)cc(F)c2)no1.
What is the InChIKey of 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is IEGUYTCHIKYSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O/c1-15(2)11(7-18)13(15)14-19-12(20-21-14)5-8-3-9(16)6-10(17)4-8/h3-4,6,11,13H,5H2,1-2H3.
What are the key properties of 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 289.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 106524202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).