4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile

C13H11F2N3O — CID 170756188

IUPAC4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile
SMILESCC(C)c1nnc(C(F)(F)c2ccc(C#N)cc2)o1
InChIInChI=1S/C13H11F2N3O/c1-8(2)11-17-18-12(19-11)13(14,15)10-5-3-9(7-16)4-6-10/h3-6,8H,1-2H3
InChIKeyVPDFNEHGEILEDR-UHFFFAOYSA-N
MW263.25 g/mol
LogP3.20
Rot. Bonds3

About 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile

4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile (PubChem CID 170756188) has the molecular formula C13H11F2N3O and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile
PubChem CID170756188
Molecular FormulaC13H11F2N3O
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile
SMILESCC(C)c1nnc(C(F)(F)c2ccc(C#N)cc2)o1
InChIInChI=1S/C13H11F2N3O/c1-8(2)11-17-18-12(19-11)13(14,15)10-5-3-9(7-16)4-6-10/h3-6,8H,1-2H3
InChIKeyVPDFNEHGEILEDR-UHFFFAOYSA-N
XLogP3.20
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-difluorophenyl)-difluoromethyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 170757845
4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 90026926
2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 170756634
4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 71850887
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile
CID 75388791
2-propan-2-yl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
CID 169163359
4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile
CID 142025629
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile
CID 75379799
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile (CID 170756188) is 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile is CC(C)c1nnc(C(F)(F)c2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile?
The InChIKey is VPDFNEHGEILEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O/c1-8(2)11-17-18-12(19-11)13(14,15)10-5-3-9(7-16)4-6-10/h3-6,8H,1-2H3.
What are the key properties of 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile?
4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile has a molecular weight of 263.25 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 4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 170756188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).