1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium

C14H9F3N2O3 — CID 71455578

IUPAC1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C14H9F3N2O3/c15-14(16,17)10-3-1-9(2-4-10)8-21-11-5-6-13-12(7-11)18-22-19(13)20/h1-7H,8H2
InChIKeyBXAVJBKILSQLSH-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.06
Rot. Bonds3

About 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium

1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium (PubChem CID 71455578) has the molecular formula C14H9F3N2O3 and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium
PubChem CID71455578
Molecular FormulaC14H9F3N2O3
Molecular Weight310.23 g/mol
Exact Mass310.06
IUPAC Name1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C14H9F3N2O3/c15-14(16,17)10-3-1-9(2-4-10)8-21-11-5-6-13-12(7-11)18-22-19(13)20/h1-7H,8H2
InChIKeyBXAVJBKILSQLSH-UHFFFAOYSA-N
XLogP3.06
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium (CID 71455578) is 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium is [O-][n+]1onc2cc(OCc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium?
The InChIKey is BXAVJBKILSQLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3/c15-14(16,17)10-3-1-9(2-4-10)8-21-11-5-6-13-12(7-11)18-22-19(13)20/h1-7H,8H2.
What are the key properties of 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium?
1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium has a molecular weight of 310.23 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 71455578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).