4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate

C8H6BF7N2O — CID 22601717

IUPAC4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
SMILESCOc1ccc([N+]#N)c(C(F)(F)F)c1.F[B-](F)(F)F
InChIInChI=1S/C8H6F3N2O.BF4/c1-14-5-2-3-7(13-12)6(4-5)8(9,10)11;2-1(3,4)5/h2-4H,1H3;/q+1;-1
InChIKeyKMVWCUVTQFRHDD-UHFFFAOYSA-N
MW289.95 g/mol
LogP4.50
Rot. Bonds1

About 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate

4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate (PubChem CID 22601717) has the molecular formula C8H6BF7N2O and a molecular weight of 289.95 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
PubChem CID22601717
Molecular FormulaC8H6BF7N2O
Molecular Weight289.95 g/mol
Exact Mass290.05
IUPAC Name4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
SMILESCOc1ccc([N+]#N)c(C(F)(F)F)c1.F[B-](F)(F)F
InChIInChI=1S/C8H6F3N2O.BF4/c1-14-5-2-3-7(13-12)6(4-5)8(9,10)11;2-1(3,4)5/h2-4H,1H3;/q+1;-1
InChIKeyKMVWCUVTQFRHDD-UHFFFAOYSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.95
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate (CID 22601717) is 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate is COc1ccc([N+]#N)c(C(F)(F)F)c1.F[B-](F)(F)F.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate?
The InChIKey is KMVWCUVTQFRHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N2O.BF4/c1-14-5-2-3-7(13-12)6(4-5)8(9,10)11;2-1(3,4)5/h2-4H,1H3;/q+1;-1.
What are the key properties of 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate?
4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate has a molecular weight of 289.95 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate is sourced from PubChem (CID 22601717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).