(4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate

C11H15F4NO3S — CID 164576964

IUPAC(4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)Cc1ccc(F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H15FN.CHF3O3S/c1-12(2,3)8-9-4-6-10(11)7-5-9;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyKWIZUXUPAZKNDX-UHFFFAOYSA-M
MW317.30 g/mol
LogP2.08
Rot. Bonds2

About (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate

(4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate (PubChem CID 164576964) has the molecular formula C11H15F4NO3S and a molecular weight of 317.30 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate
PubChem CID164576964
Molecular FormulaC11H15F4NO3S
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name(4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)Cc1ccc(F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H15FN.CHF3O3S/c1-12(2,3)8-9-4-6-10(11)7-5-9;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyKWIZUXUPAZKNDX-UHFFFAOYSA-M
XLogP2.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate (CID 164576964) is (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate is C[N+](C)(C)Cc1ccc(F)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is KWIZUXUPAZKNDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15FN.CHF3O3S/c1-12(2,3)8-9-4-6-10(11)7-5-9;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
(4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 317.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 164576964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).