[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium

C17H19BrFN2O2+ — CID 8794639

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H18BrFN2O2/c1-21(10-12-4-3-5-14(8-12)23-2)11-17(22)20-16-7-6-13(18)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1
InChIKeyPXWRWRDMJKRBNE-UHFFFAOYSA-O
MW382.25 g/mol
LogP2.25
Rot. Bonds6

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (PubChem CID 8794639) has the molecular formula C17H19BrFN2O2+ and a molecular weight of 382.25 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
PubChem CID8794639
Molecular FormulaC17H19BrFN2O2+
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H18BrFN2O2/c1-21(10-12-4-3-5-14(8-12)23-2)11-17(22)20-16-7-6-13(18)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1
InChIKeyPXWRWRDMJKRBNE-UHFFFAOYSA-O
XLogP2.25
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9196538
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
(3-methoxyphenyl)methyl-methyl-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 2656717
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197253
[2-(2-fluoroanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054039
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770037
(3-methoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714062
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8789204
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9053986
N-(4-bromo-2-fluorophenyl)-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 38095881

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (CID 8794639) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is COc1cccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is PXWRWRDMJKRBNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18BrFN2O2/c1-21(10-12-4-3-5-14(8-12)23-2)11-17(22)20-16-7-6-13(18)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 382.25 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8794639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).