triethyl-[(4-fluorophenyl)methyl]azanium

C13H21FN+ — CID 178182552

IUPACtriethyl-[(4-fluorophenyl)methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccc(F)cc1
InChIInChI=1S/C13H21FN/c1-4-15(5-2,6-3)11-12-7-9-13(14)10-8-12/h7-10H,4-6,11H2,1-3H3/q+1
InChIKeyXUGBKWWFHKPJAV-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.20
Rot. Bonds5

About triethyl-[(4-fluorophenyl)methyl]azanium

triethyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 178182552) has the molecular formula C13H21FN+ and a molecular weight of 210.32 g/mol. Its IUPAC name is triethyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Nametriethyl-[(4-fluorophenyl)methyl]azanium
PubChem CID178182552
Molecular FormulaC13H21FN+
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Nametriethyl-[(4-fluorophenyl)methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccc(F)cc1
InChIInChI=1S/C13H21FN/c1-4-15(5-2,6-3)11-12-7-9-13(14)10-8-12/h7-10H,4-6,11H2,1-3H3/q+1
InChIKeyXUGBKWWFHKPJAV-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of triethyl-[(4-fluorophenyl)methyl]azanium (CID 178182552) is triethyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for triethyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for triethyl-[(4-fluorophenyl)methyl]azanium is CC[N+](CC)(CC)Cc1ccc(F)cc1.
What is the InChIKey of triethyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is XUGBKWWFHKPJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN/c1-4-15(5-2,6-3)11-12-7-9-13(14)10-8-12/h7-10H,4-6,11H2,1-3H3/q+1.
What are the key properties of triethyl-[(4-fluorophenyl)methyl]azanium?
triethyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 210.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 178182552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).