methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium

C17H18F3N2O2+ — CID 9197464

IUPACmethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
SMILESC[NH+](CCOc1ccccc1)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H17F3N2O2/c1-22(9-10-24-12-5-3-2-4-6-12)11-15(23)21-14-8-7-13(18)16(19)17(14)20/h2-8H,9-11H2,1H3,(H,21,23)/p+1
InChIKeyXVOYCFQHBCRXTN-UHFFFAOYSA-O
MW339.34 g/mol
LogP1.64
Rot. Bonds7

About methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium

methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium (PubChem CID 9197464) has the molecular formula C17H18F3N2O2+ and a molecular weight of 339.34 g/mol. Its IUPAC name is methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Namemethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
PubChem CID9197464
Molecular FormulaC17H18F3N2O2+
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namemethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
SMILESC[NH+](CCOc1ccccc1)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H17F3N2O2/c1-22(9-10-24-12-5-3-2-4-6-12)11-15(23)21-14-8-7-13(18)16(19)17(14)20/h2-8H,9-11H2,1H3,(H,21,23)/p+1
InChIKeyXVOYCFQHBCRXTN-UHFFFAOYSA-O
XLogP1.64
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797925
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
[2-(2,5-dichloroanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797663
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797774
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-(2-phenoxyethyl)azanium
CID 8797759
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797642
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797585
2-(4-chlorophenoxy)ethyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9252465
methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-(2-phenoxyethyl)azanium
CID 8555496
methyl-[2-(4-methylphenoxy)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104878
2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104944
[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797849

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium?
The IUPAC name of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium (CID 9197464) is methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium.
What is the SMILES notation for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium?
The canonical SMILES for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium is C[NH+](CCOc1ccccc1)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium?
The InChIKey is XVOYCFQHBCRXTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17F3N2O2/c1-22(9-10-24-12-5-3-2-4-6-12)11-15(23)21-14-8-7-13(18)16(19)17(14)20/h2-8H,9-11H2,1H3,(H,21,23)/p+1.
What are the key properties of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium?
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium has a molecular weight of 339.34 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium is sourced from PubChem (CID 9197464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).