[3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate

C10H11F4NO4S — CID 134924258

IUPAC[3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H10FNO.CHF3O3S/c10-8-3-1-7(2-4-8)9(12)5-6-11;2-1(3,4)8(5,6)7/h1-4H,5-6,11H2;(H,5,6,7)
InChIKeyOJKVGXBQCXRURM-UHFFFAOYSA-N
MW317.26 g/mol
LogP0.69
Rot. Bonds3

About [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate

[3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate (PubChem CID 134924258) has the molecular formula C10H11F4NO4S and a molecular weight of 317.26 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate
PubChem CID134924258
Molecular FormulaC10H11F4NO4S
Molecular Weight317.26 g/mol
Exact Mass317.03
IUPAC Name[3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H10FNO.CHF3O3S/c10-8-3-1-7(2-4-8)9(12)5-6-11;2-1(3,4)8(5,6)7/h1-4H,5-6,11H2;(H,5,6,7)
InChIKeyOJKVGXBQCXRURM-UHFFFAOYSA-N
XLogP0.69
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate?
The IUPAC name of [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate (CID 134924258) is [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate?
The canonical SMILES for [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate?
The InChIKey is OJKVGXBQCXRURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO.CHF3O3S/c10-8-3-1-7(2-4-8)9(12)5-6-11;2-1(3,4)8(5,6)7/h1-4H,5-6,11H2;(H,5,6,7).
What are the key properties of [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate?
[3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate has a molecular weight of 317.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 134924258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).