trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium

C15H21F3N+ — CID 102091143

IUPACtrimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium
SMILESC[N+](C)(C)CCC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N/c1-19(2,3)12-6-4-5-7-13-8-10-14(11-9-13)15(16,17)18/h5,7-11H,4,6,12H2,1-3H3/q+1/b7-5+
InChIKeyJDHWUPFCAUSUPL-FNORWQNLSA-N
MW272.33 g/mol
LogP4.20
Rot. Bonds5

About trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium

trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium (PubChem CID 102091143) has the molecular formula C15H21F3N+ and a molecular weight of 272.33 g/mol. Its IUPAC name is trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium
PubChem CID102091143
Molecular FormulaC15H21F3N+
Molecular Weight272.33 g/mol
Exact Mass272.16
IUPAC Nametrimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium
SMILESC[N+](C)(C)CCC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N/c1-19(2,3)12-6-4-5-7-13-8-10-14(11-9-13)15(16,17)18/h5,7-11H,4,6,12H2,1-3H3/q+1/b7-5+
InChIKeyJDHWUPFCAUSUPL-FNORWQNLSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium?
The IUPAC name of trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium (CID 102091143) is trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium.
What is the SMILES notation for trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium?
The canonical SMILES for trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium is C[N+](C)(C)CCC/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium?
The InChIKey is JDHWUPFCAUSUPL-FNORWQNLSA-N. The full InChI is InChI=1S/C15H21F3N/c1-19(2,3)12-6-4-5-7-13-8-10-14(11-9-13)15(16,17)18/h5,7-11H,4,6,12H2,1-3H3/q+1/b7-5+.
What are the key properties of trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium?
trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium has a molecular weight of 272.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-enyl]azanium is sourced from PubChem (CID 102091143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).