trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium

C11H15F3NO+ — CID 155656953

IUPACtrimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium
SMILESC[N+](C)(C)CCOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H15F3NO/c1-15(2,3)4-5-16-8-6-9(12)11(14)10(13)7-8/h6-7H,4-5H2,1-3H3/q+1
InChIKeyYAAIHHWHFRTPFS-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.19
Rot. Bonds4

About trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium

trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium (PubChem CID 155656953) has the molecular formula C11H15F3NO+ and a molecular weight of 234.24 g/mol. Its IUPAC name is trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium
PubChem CID155656953
Molecular FormulaC11H15F3NO+
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Nametrimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium
SMILESC[N+](C)(C)CCOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H15F3NO/c1-15(2,3)4-5-16-8-6-9(12)11(14)10(13)7-8/h6-7H,4-5H2,1-3H3/q+1
InChIKeyYAAIHHWHFRTPFS-UHFFFAOYSA-N
XLogP2.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
CID 157057570
6-(3,4,5-trifluorophenoxy)hexanenitrile
CID 91656735
2-(4-methoxyphenoxy)ethyl-trimethylazanium
CID 3026734
ethyl 5-(3,4,5-trifluorophenoxy)pentanoate
CID 91655865
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
CID 123631065
trimethyl-[2-[[7-[2-(trimethylazaniumyl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]azanium
CID 11545195
1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
1-[3-(3,4,5-trifluorophenoxy)propyl]-3,6-dihydro-2H-pyridine
CID 20601308
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 102036463
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium
CID 166589948

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium (CID 155656953) is trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium is C[N+](C)(C)CCOc1cc(F)c(F)c(F)c1.
What is the InChIKey of trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium?
The InChIKey is YAAIHHWHFRTPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3NO/c1-15(2,3)4-5-16-8-6-9(12)11(14)10(13)7-8/h6-7H,4-5H2,1-3H3/q+1.
What are the key properties of trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium?
trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium has a molecular weight of 234.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium is sourced from PubChem (CID 155656953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).