dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate

C6H9BCl3F4N — CID 13354353

IUPACdimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate
SMILESC[N+](C)=C/C=C/C(Cl)(Cl)Cl.F[B-](F)(F)F
InChIInChI=1S/C6H9Cl3N.BF4/c1-10(2)5-3-4-6(7,8)9;2-1(3,4)5/h3-5H,1-2H3;/q+1;-1/b4-3+;
InChIKeyZSCOAACEHMSTAC-BJILWQEISA-N
MW288.31 g/mol
LogP3.56
Rot. Bonds1

About dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate

dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate (PubChem CID 13354353) has the molecular formula C6H9BCl3F4N and a molecular weight of 288.31 g/mol. Its IUPAC name is dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Namedimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate
PubChem CID13354353
Molecular FormulaC6H9BCl3F4N
Molecular Weight288.31 g/mol
Exact Mass286.98
IUPAC Namedimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate
SMILESC[N+](C)=C/C=C/C(Cl)(Cl)Cl.F[B-](F)(F)F
InChIInChI=1S/C6H9Cl3N.BF4/c1-10(2)5-3-4-6(7,8)9;2-1(3,4)5/h3-5H,1-2H3;/q+1;-1/b4-3+;
InChIKeyZSCOAACEHMSTAC-BJILWQEISA-N
XLogP3.56
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate?
The IUPAC name of dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate (CID 13354353) is dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate.
What is the SMILES notation for dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate?
The canonical SMILES for dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate is C[N+](C)=C/C=C/C(Cl)(Cl)Cl.F[B-](F)(F)F.
What is the InChIKey of dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate?
The InChIKey is ZSCOAACEHMSTAC-BJILWQEISA-N. The full InChI is InChI=1S/C6H9Cl3N.BF4/c1-10(2)5-3-4-6(7,8)9;2-1(3,4)5/h3-5H,1-2H3;/q+1;-1/b4-3+;.
What are the key properties of dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate?
dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate has a molecular weight of 288.31 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate is sourced from PubChem (CID 13354353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).