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

C18H19F4N2O2+ — CID 9349147

IUPACethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H18F4N2O2/c1-3-24(9-11-4-7-15(26-2)13(20)8-11)10-16(25)23-14-6-5-12(19)17(21)18(14)22/h4-8H,3,9-10H2,1-2H3,(H,23,25)/p+1
InChIKeyVSMJIJRJPSKAGM-UHFFFAOYSA-O
MW371.35 g/mol
LogP2.30
Rot. Bonds7

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

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9349147) has the molecular formula C18H19F4N2O2+ and a molecular weight of 371.35 g/mol. Its IUPAC name is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9349147
Molecular FormulaC18H19F4N2O2+
Molecular Weight371.35 g/mol
Exact Mass371.14
IUPAC Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H18F4N2O2/c1-3-24(9-11-4-7-15(26-2)13(20)8-11)10-16(25)23-14-6-5-12(19)17(21)18(14)22/h4-8H,3,9-10H2,1-2H3,(H,23,25)/p+1
InChIKeyVSMJIJRJPSKAGM-UHFFFAOYSA-O
XLogP2.30
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.30
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

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9349183
[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349145
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9349101
[2-(2,3-dichloroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349163
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9349347
ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349287
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9349205
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349399
ethyl-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349411
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8912321
[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349301
2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8584090

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9349147) is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is CC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1ccc(OC)c(F)c1.
What is the InChIKey of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is VSMJIJRJPSKAGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F4N2O2/c1-3-24(9-11-4-7-15(26-2)13(20)8-11)10-16(25)23-14-6-5-12(19)17(21)18(14)22/h4-8H,3,9-10H2,1-2H3,(H,23,25)/p+1.
What are the key properties of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 371.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9349147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).