triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium

C23H29F3N3O+ — CID 164834730

IUPACtriethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccccc1COCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C23H29F3N3O/c1-4-29(5-2,6-3)15-19-9-7-8-10-20(19)17-30-16-18-11-13-21(14-12-18)22(27-28-22)23(24,25)26/h7-14H,4-6,15-17H2,1-3H3/q+1
InChIKeyQQMXONPLNBDRDP-UHFFFAOYSA-N
MW420.50 g/mol
LogP5.96
Rot. Bonds10

About triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium

triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium (PubChem CID 164834730) has the molecular formula C23H29F3N3O+ and a molecular weight of 420.50 g/mol. Its IUPAC name is triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium.

Molecular Properties

Compound Nametriethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium
PubChem CID164834730
Molecular FormulaC23H29F3N3O+
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Nametriethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccccc1COCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C23H29F3N3O/c1-4-29(5-2,6-3)15-19-9-7-8-10-20(19)17-30-16-18-11-13-21(14-12-18)22(27-28-22)23(24,25)26/h7-14H,4-6,15-17H2,1-3H3/q+1
InChIKeyQQMXONPLNBDRDP-UHFFFAOYSA-N
XLogP5.96
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-{[(p-Fluorophenyl)methoxy]methyl}-1-[(o-tolyl)methyl]piperidine
CID 71784906
2-ethoxy-N-methyl-2-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 10001785
beta-Methoxy-N-methyl-N-[[2'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]-benzeneethanamine
CID 10431038
1-[[4-[3-[[4-(Trifluoromethyl)phenyl]methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 11429590
1-[[4-[3-[[3-(Trifluoromethyl)phenyl]methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 11463820
1-[[4-[3-[(2,4-Difluorophenyl)methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 21934920
1-[[4-[3-[(3,4-Difluorophenyl)methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 21934955
4-(1-Benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
CID 22250844
1-Benzyl-5-(3,5-bis-trifluoromethyl-benzyloxymethyl)-4-o-tolyl-1,2,3,6-tetrahydro-pyridine
CID 24752610
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
CID 58968682
1-[[4-[3-[(2,3,4-Trifluorophenyl)methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 69565352
1-[[4-[3-[(3,5-Difluorophenyl)methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 69565986

Frequently Asked Questions

What is the IUPAC name of triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium?
The IUPAC name of triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium (CID 164834730) is triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium.
What is the SMILES notation for triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium?
The canonical SMILES for triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium is CC[N+](CC)(CC)Cc1ccccc1COCc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium?
The InChIKey is QQMXONPLNBDRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N3O/c1-4-29(5-2,6-3)15-19-9-7-8-10-20(19)17-30-16-18-11-13-21(14-12-18)22(27-28-22)23(24,25)26/h7-14H,4-6,15-17H2,1-3H3/q+1.
What are the key properties of triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium?
triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium has a molecular weight of 420.50 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium is sourced from PubChem (CID 164834730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).