2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole

C17H15ClF3NO2 — CID 123901207

IUPAC2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC=CC=C(C(Cl)=CCC)c1nc2cc(OC(F)(F)F)ccc2o1
InChIInChI=1S/C17H15ClF3NO2/c1-3-5-7-12(13(18)6-4-2)16-22-14-10-11(24-17(19,20)21)8-9-15(14)23-16/h3,5-10H,4H2,1-2H3
InChIKeyBJSKAYPAPSIASL-UHFFFAOYSA-N
MW357.76 g/mol
LogP6.22
Rot. Bonds5

About 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole

2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 123901207) has the molecular formula C17H15ClF3NO2 and a molecular weight of 357.76 g/mol. Its IUPAC name is 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID123901207
Molecular FormulaC17H15ClF3NO2
Molecular Weight357.76 g/mol
Exact Mass357.07
IUPAC Name2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC=CC=C(C(Cl)=CCC)c1nc2cc(OC(F)(F)F)ccc2o1
InChIInChI=1S/C17H15ClF3NO2/c1-3-5-7-12(13(18)6-4-2)16-22-14-10-11(24-17(19,20)21)8-9-15(14)23-16/h3,5-10H,4H2,1-2H3
InChIKeyBJSKAYPAPSIASL-UHFFFAOYSA-N
XLogP6.22
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.76
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole (CID 123901207) is 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole is CC=CC=C(C(Cl)=CCC)c1nc2cc(OC(F)(F)F)ccc2o1.
What is the InChIKey of 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is BJSKAYPAPSIASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO2/c1-3-5-7-12(13(18)6-4-2)16-22-14-10-11(24-17(19,20)21)8-9-15(14)23-16/h3,5-10H,4H2,1-2H3.
What are the key properties of 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole?
2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 357.76 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloronona-2,4,6-trien-5-yl)-5-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 123901207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).