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

C10H11BrF3NO4S — CID 11234288

IUPAC[3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrNO.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)
InChIKeyRMQUOQOFUGUFTF-UHFFFAOYSA-N
MW378.17 g/mol
LogP1.32
Rot. Bonds3

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

[3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate (PubChem CID 11234288) has the molecular formula C10H11BrF3NO4S and a molecular weight of 378.17 g/mol. Its IUPAC name is [3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate
PubChem CID11234288
Molecular FormulaC10H11BrF3NO4S
Molecular Weight378.17 g/mol
Exact Mass376.95
IUPAC Name[3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrNO.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)
InChIKeyRMQUOQOFUGUFTF-UHFFFAOYSA-N
XLogP1.32
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 51.32
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate?
The IUPAC name of [3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate (CID 11234288) is [3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate?
The canonical SMILES for [3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate?
The InChIKey is RMQUOQOFUGUFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO.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-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate?
[3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate has a molecular weight of 378.17 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-3-oxopropyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 11234288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).