(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C21H20F3N2O2+ — CID 9053986

IUPAC(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCOc1ccc2cc(C[NH+](C)CC(=O)Nc3ccc(F)c(F)c3F)ccc2c1
InChIInChI=1S/C21H19F3N2O2/c1-26(12-19(27)25-18-8-7-17(22)20(23)21(18)24)11-13-3-4-15-10-16(28-2)6-5-14(15)9-13/h3-10H,11-12H2,1-2H3,(H,25,27)/p+1
InChIKeyYJQHFNMRDGVLJF-UHFFFAOYSA-O
MW389.40 g/mol
LogP2.92
Rot. Bonds6

About (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9053986) has the molecular formula C21H20F3N2O2+ and a molecular weight of 389.40 g/mol. Its IUPAC name is (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9053986
Molecular FormulaC21H20F3N2O2+
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCOc1ccc2cc(C[NH+](C)CC(=O)Nc3ccc(F)c(F)c3F)ccc2c1
InChIInChI=1S/C21H19F3N2O2/c1-26(12-19(27)25-18-8-7-17(22)20(23)21(18)24)11-13-3-4-15-10-16(28-2)6-5-14(15)9-13/h3-10H,11-12H2,1-2H3,(H,25,27)/p+1
InChIKeyYJQHFNMRDGVLJF-UHFFFAOYSA-O
XLogP2.92
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.92
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-(2-fluoroanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054039
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8761097
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9053942
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9054021
2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8584090
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054302
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794639
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]azanium
CID 8925396
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221659
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054318
(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043075

Frequently Asked Questions

What is the IUPAC name of (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9053986) is (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is COc1ccc2cc(C[NH+](C)CC(=O)Nc3ccc(F)c(F)c3F)ccc2c1.
What is the InChIKey of (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is YJQHFNMRDGVLJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19F3N2O2/c1-26(12-19(27)25-18-8-7-17(22)20(23)21(18)24)11-13-3-4-15-10-16(28-2)6-5-14(15)9-13/h3-10H,11-12H2,1-2H3,(H,25,27)/p+1.
What are the key properties of (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 389.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9053986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).