[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium

C16H15BrClF2N2O+ — CID 9197253

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H14BrClF2N2O/c1-22(8-11-12(18)3-2-4-13(11)19)9-16(23)21-15-6-5-10(17)7-14(15)20/h2-7H,8-9H2,1H3,(H,21,23)/p+1
InChIKeyBKBKSVBQIKRSBU-UHFFFAOYSA-O
MW404.66 g/mol
LogP3.03
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium (PubChem CID 9197253) has the molecular formula C16H15BrClF2N2O+ and a molecular weight of 404.66 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
PubChem CID9197253
Molecular FormulaC16H15BrClF2N2O+
Molecular Weight404.66 g/mol
Exact Mass403.00
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H14BrClF2N2O/c1-22(8-11-12(18)3-2-4-13(11)19)9-16(23)21-15-6-5-10(17)7-14(15)20/h2-7H,8-9H2,1H3,(H,21,23)/p+1
InChIKeyBKBKSVBQIKRSBU-UHFFFAOYSA-O
XLogP3.03
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
(2-chloro-6-fluorophenyl)methyl-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2657931
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197307
(2-chloro-6-fluorophenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9197321
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794639
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium
CID 2509388
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9196538
(2-chloro-6-fluorophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9197414
(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 9197353
(2-chloro-6-fluorophenyl)methyl-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197230
(2-chloro-6-fluorophenyl)methyl-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197396

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium (CID 9197253) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1c(F)cccc1Cl.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The InChIKey is BKBKSVBQIKRSBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14BrClF2N2O/c1-22(8-11-12(18)3-2-4-13(11)19)9-16(23)21-15-6-5-10(17)7-14(15)20/h2-7H,8-9H2,1H3,(H,21,23)/p+1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium has a molecular weight of 404.66 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9197253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).