4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile

C17H17F3N2O2 — CID 67945346

IUPAC4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCCCC(Oc1ccc(C#N)cc1C(F)(F)F)c1cc(C)no1
InChIInChI=1S/C17H17F3N2O2/c1-3-4-5-15(16-8-11(2)22-24-16)23-14-7-6-12(10-21)9-13(14)17(18,19)20/h6-9,15H,3-5H2,1-2H3
InChIKeyMHFFOSQJSLSITM-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.18
Rot. Bonds6

About 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile

4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 67945346) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID67945346
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCCCC(Oc1ccc(C#N)cc1C(F)(F)F)c1cc(C)no1
InChIInChI=1S/C17H17F3N2O2/c1-3-4-5-15(16-8-11(2)22-24-16)23-14-7-6-12(10-21)9-13(14)17(18,19)20/h6-9,15H,3-5H2,1-2H3
InChIKeyMHFFOSQJSLSITM-UHFFFAOYSA-N
XLogP5.18
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile (CID 67945346) is 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile is CCCCC(Oc1ccc(C#N)cc1C(F)(F)F)c1cc(C)no1.
What is the InChIKey of 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is MHFFOSQJSLSITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-3-4-5-15(16-8-11(2)22-24-16)23-14-7-6-12(10-21)9-13(14)17(18,19)20/h6-9,15H,3-5H2,1-2H3.
What are the key properties of 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile?
4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 338.33 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67945346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).