3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate

C8H4F3N3O2 — CID 691887

IUPAC3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate
SMILES[O-]c1n[n+](-c2ccccc2C(F)(F)F)no1
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)5-3-1-2-4-6(5)14-12-7(15)16-13-14/h1-4H
InChIKeyNZFBRRTXRMKWNE-UHFFFAOYSA-N
MW231.13 g/mol
LogP0.44
Rot. Bonds1

About 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate

3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate (PubChem CID 691887) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate
PubChem CID691887
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Name3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate
SMILES[O-]c1n[n+](-c2ccccc2C(F)(F)F)no1
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)5-3-1-2-4-6(5)14-12-7(15)16-13-14/h1-4H
InChIKeyNZFBRRTXRMKWNE-UHFFFAOYSA-N
XLogP0.44
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate (CID 691887) is 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate is [O-]c1n[n+](-c2ccccc2C(F)(F)F)no1.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate?
The InChIKey is NZFBRRTXRMKWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c9-8(10,11)5-3-1-2-4-6(5)14-12-7(15)16-13-14/h1-4H.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate?
3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate has a molecular weight of 231.13 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]oxatriazol-3-ium-5-olate is sourced from PubChem (CID 691887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).