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

C12H8F3N3O — CID 104677013

IUPAC3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(CC(F)(F)F)no1
InChIInChI=1S/C12H8F3N3O/c1-7-4-8(6-16)2-3-9(7)11-17-10(18-19-11)5-12(13,14)15/h2-4H,5H2,1H3
InChIKeyDEVSJDOMZXPWNH-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.02
Rot. Bonds2

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

3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 104677013) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID104677013
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(CC(F)(F)F)no1
InChIInChI=1S/C12H8F3N3O/c1-7-4-8(6-16)2-3-9(7)11-17-10(18-19-11)5-12(13,14)15/h2-4H,5H2,1H3
InChIKeyDEVSJDOMZXPWNH-UHFFFAOYSA-N
XLogP3.02
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 104677013) is 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile is Cc1cc(C#N)ccc1-c1nc(CC(F)(F)F)no1.
What is the InChIKey of 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is DEVSJDOMZXPWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-7-4-8(6-16)2-3-9(7)11-17-10(18-19-11)5-12(13,14)15/h2-4H,5H2,1H3.
What are the key properties of 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 267.21 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 104677013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).