3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile

C18H11F3N2O — CID 157158460

IUPAC3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2coc(Cc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C18H11F3N2O/c19-18(20,21)15-6-2-3-12(8-15)9-17-23-16(11-24-17)14-5-1-4-13(7-14)10-22/h1-8,11H,9H2
InChIKeyAMBYCJAABHZBSS-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.82
Rot. Bonds3

About 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile

3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile (PubChem CID 157158460) has the molecular formula C18H11F3N2O and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile
PubChem CID157158460
Molecular FormulaC18H11F3N2O
Molecular Weight328.29 g/mol
Exact Mass328.08
IUPAC Name3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2coc(Cc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C18H11F3N2O/c19-18(20,21)15-6-2-3-12(8-15)9-17-23-16(11-24-17)14-5-1-4-13(7-14)10-22/h1-8,11H,9H2
InChIKeyAMBYCJAABHZBSS-UHFFFAOYSA-N
XLogP4.82
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile (CID 157158460) is 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile is N#Cc1cccc(-c2coc(Cc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile?
The InChIKey is AMBYCJAABHZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O/c19-18(20,21)15-6-2-3-12(8-15)9-17-23-16(11-24-17)14-5-1-4-13(7-14)10-22/h1-8,11H,9H2.
What are the key properties of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile?
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile has a molecular weight of 328.29 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]benzonitrile is sourced from PubChem (CID 157158460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).