2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile

C12H9F2N3O3 — CID 4961962

IUPAC2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCOc1cc(-c2noc(CC#N)n2)ccc1OC(F)F
InChIInChI=1S/C12H9F2N3O3/c1-18-9-6-7(2-3-8(9)19-12(13)14)11-16-10(4-5-15)20-17-11/h2-3,6,12H,4H2,1H3
InChIKeyXOFIUDVJBGXRFZ-UHFFFAOYSA-N
MW281.22 g/mol
LogP2.41
Rot. Bonds5

About 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile

2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile (PubChem CID 4961962) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem CID4961962
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCOc1cc(-c2noc(CC#N)n2)ccc1OC(F)F
InChIInChI=1S/C12H9F2N3O3/c1-18-9-6-7(2-3-8(9)19-12(13)14)11-16-10(4-5-15)20-17-11/h2-3,6,12H,4H2,1H3
InChIKeyXOFIUDVJBGXRFZ-UHFFFAOYSA-N
XLogP2.41
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile (CID 4961962) is 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile is COc1cc(-c2noc(CC#N)n2)ccc1OC(F)F.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile?
The InChIKey is XOFIUDVJBGXRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c1-18-9-6-7(2-3-8(9)19-12(13)14)11-16-10(4-5-15)20-17-11/h2-3,6,12H,4H2,1H3.
What are the key properties of 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile?
2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile has a molecular weight of 281.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]acetonitrile is sourced from PubChem (CID 4961962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).