[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide

C7H14BrF3N2S — CID 134110619

IUPAC[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide
SMILESC[N+](C)=C(N)SCCCC(F)(F)F.[Br-]
InChIInChI=1S/C7H13F3N2S.BrH/c1-12(2)6(11)13-5-3-4-7(8,9)10;/h11H,3-5H2,1-2H3;1H
InChIKeyRBZHRXATHGWRBE-UHFFFAOYSA-N
MW295.17 g/mol
LogP-1.35
Rot. Bonds3

About [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide

[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide (PubChem CID 134110619) has the molecular formula C7H14BrF3N2S and a molecular weight of 295.17 g/mol. Its IUPAC name is [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide
PubChem CID134110619
Molecular FormulaC7H14BrF3N2S
Molecular Weight295.17 g/mol
Exact Mass294.00
IUPAC Name[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide
SMILESC[N+](C)=C(N)SCCCC(F)(F)F.[Br-]
InChIInChI=1S/C7H13F3N2S.BrH/c1-12(2)6(11)13-5-3-4-7(8,9)10;/h11H,3-5H2,1-2H3;1H
InChIKeyRBZHRXATHGWRBE-UHFFFAOYSA-N
XLogP-1.35
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide?
The IUPAC name of [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide (CID 134110619) is [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide.
What is the SMILES notation for [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide?
The canonical SMILES for [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide is C[N+](C)=C(N)SCCCC(F)(F)F.[Br-].
What is the InChIKey of [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide?
The InChIKey is RBZHRXATHGWRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2S.BrH/c1-12(2)6(11)13-5-3-4-7(8,9)10;/h11H,3-5H2,1-2H3;1H.
What are the key properties of [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide?
[amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide has a molecular weight of 295.17 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(4,4,4-trifluorobutylsulfanyl)methylidene]-dimethylazanium bromide is sourced from PubChem (CID 134110619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).