[(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate

C9H16F9N2P — CID 138559431

IUPAC[(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)/C=C(/C=[N+](C)C)CC(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H16F3N2.F6P/c1-13(2)6-8(7-14(3)4)5-9(10,11)12;1-7(2,3,4,5)6/h6-7H,5H2,1-4H3;/q+1;-1
InChIKeyDAQSHLMEYAKWCV-UHFFFAOYSA-N
MW354.20 g/mol
LogP5.11
Rot. Bonds3

About [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate

[(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate (PubChem CID 138559431) has the molecular formula C9H16F9N2P and a molecular weight of 354.20 g/mol. Its IUPAC name is [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate
PubChem CID138559431
Molecular FormulaC9H16F9N2P
Molecular Weight354.20 g/mol
Exact Mass354.09
IUPAC Name[(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)/C=C(/C=[N+](C)C)CC(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H16F3N2.F6P/c1-13(2)6-8(7-14(3)4)5-9(10,11)12;1-7(2,3,4,5)6/h6-7H,5H2,1-4H3;/q+1;-1
InChIKeyDAQSHLMEYAKWCV-UHFFFAOYSA-N
XLogP5.11
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.20
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate (CID 138559431) is [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate is CN(C)/C=C(/C=[N+](C)C)CC(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is DAQSHLMEYAKWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N2.F6P/c1-13(2)6-8(7-14(3)4)5-9(10,11)12;1-7(2,3,4,5)6/h6-7H,5H2,1-4H3;/q+1;-1.
What are the key properties of [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate?
[(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 354.20 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(dimethylaminomethylidene)-4,4,4-trifluorobutylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 138559431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).