[4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate

C13H14ClF9NP — CID 86593913

IUPAC[4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate
SMILESCC(C=C(Cl)c1ccc(C(F)(F)F)cc1)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H14ClF3N.F6P/c1-9(18(2)3)8-12(14)10-4-6-11(7-5-10)13(15,16)17;1-7(2,3,4,5)6/h4-8H,1-3H3;/q+1;-1
InChIKeyLJGYKHCQJHEYEL-UHFFFAOYSA-N
MW421.67 g/mol
LogP7.40
Rot. Bonds2

About [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate

[4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 86593913) has the molecular formula C13H14ClF9NP and a molecular weight of 421.67 g/mol. Its IUPAC name is [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID86593913
Molecular FormulaC13H14ClF9NP
Molecular Weight421.67 g/mol
Exact Mass421.04
IUPAC Name[4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate
SMILESCC(C=C(Cl)c1ccc(C(F)(F)F)cc1)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H14ClF3N.F6P/c1-9(18(2)3)8-12(14)10-4-6-11(7-5-10)13(15,16)17;1-7(2,3,4,5)6/h4-8H,1-3H3;/q+1;-1
InChIKeyLJGYKHCQJHEYEL-UHFFFAOYSA-N
XLogP7.40
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 88787675
1-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]-4-(trifluoromethyl)benzene
CID 156513207
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
(4-chlorophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane
CID 118344807
1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 145152074
N-methyl-4-(trifluoromethyl)benzenecarboximidate
CID 58832425
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 82093337
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile
CID 175456772
4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
CID 134080745
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932

Frequently Asked Questions

What is the IUPAC name of [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate (CID 86593913) is [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate is CC(C=C(Cl)c1ccc(C(F)(F)F)cc1)=[N+](C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is LJGYKHCQJHEYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N.F6P/c1-9(18(2)3)8-12(14)10-4-6-11(7-5-10)13(15,16)17;1-7(2,3,4,5)6/h4-8H,1-3H3;/q+1;-1.
What are the key properties of [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate?
[4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 421.67 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 86593913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).