(2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate

C10H11BrF3NO3S — CID 134924680

IUPAC(2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)=Cc1ccccc1Br.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H11BrN.CHF3O3S/c1-11(2)7-8-5-3-4-6-9(8)10;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyQTENEQJXGCDQIO-UHFFFAOYSA-M
MW362.17 g/mol
LogP2.19
Rot. Bonds1

About (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate

(2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate (PubChem CID 134924680) has the molecular formula C10H11BrF3NO3S and a molecular weight of 362.17 g/mol. Its IUPAC name is (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
PubChem CID134924680
Molecular FormulaC10H11BrF3NO3S
Molecular Weight362.17 g/mol
Exact Mass360.96
IUPAC Name(2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)=Cc1ccccc1Br.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H11BrN.CHF3O3S/c1-11(2)7-8-5-3-4-6-9(8)10;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyQTENEQJXGCDQIO-UHFFFAOYSA-M
XLogP2.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(NE,S)-N-[(2-bromo-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 88956698
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
Dimethyl-[(4-methylphenyl)methylidene]azanium;trifluoromethanesulfonate
CID 15552417
Benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
CID 135005659
(NE)-N-[(4-bromophenyl)methylidene]methanesulfonamide
CID 135084270
(NE,S)-N-[(2-bromo-6-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71726061
(R,E)-N-(2-Bromo-5-fluorobenzylidene)-2-methylpropane-2-sulfinamide
CID 66684995
N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 66689240
(S,E)-N-(2-bromo-5-fluorobenzylidene)-2-methylpropane-2-sulfinamide
CID 66689241
(S,E)-N-(2-Bromo-4-fluorobenzylidene)-2-methylpropane-2-sulfinamide
CID 68373106
(R,E)-N-(2-Bromo-4-fluorobenzylidene)-2-methylpropane-2-sulfinamide
CID 70985613

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate (CID 134924680) is (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate is C[N+](C)=Cc1ccccc1Br.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is QTENEQJXGCDQIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11BrN.CHF3O3S/c1-11(2)7-8-5-3-4-6-9(8)10;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate?
(2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 362.17 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methylidene-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 134924680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).