2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate

C9H9BF5NS — CID 13436005

IUPAC2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
SMILESC[n+]1c(CF)sc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C9H9FNS.BF4/c1-11-7-4-2-3-5-8(7)12-9(11)6-10;2-1(3,4)5/h2-5H,6H2,1H3;/q+1;-1
InChIKeyMGHZXJAQLQXOEQ-UHFFFAOYSA-N
MW269.05 g/mol
LogP3.50
Rot. Bonds1

About 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate

2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate (PubChem CID 13436005) has the molecular formula C9H9BF5NS and a molecular weight of 269.05 g/mol. Its IUPAC name is 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
PubChem CID13436005
Molecular FormulaC9H9BF5NS
Molecular Weight269.05 g/mol
Exact Mass269.05
IUPAC Name2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
SMILESC[n+]1c(CF)sc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C9H9FNS.BF4/c1-11-7-4-2-3-5-8(7)12-9(11)6-10;2-1(3,4)5/h2-5H,6H2,1H3;/q+1;-1
InChIKeyMGHZXJAQLQXOEQ-UHFFFAOYSA-N
XLogP3.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate?
The IUPAC name of 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate (CID 13436005) is 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate.
What is the SMILES notation for 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate?
The canonical SMILES for 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate is C[n+]1c(CF)sc2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate?
The InChIKey is MGHZXJAQLQXOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FNS.BF4/c1-11-7-4-2-3-5-8(7)12-9(11)6-10;2-1(3,4)5/h2-5H,6H2,1H3;/q+1;-1.
What are the key properties of 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate?
2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate has a molecular weight of 269.05 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate is sourced from PubChem (CID 13436005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).