2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium

C17H18BrClFN2O2+ — CID 9288816

IUPAC2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H17BrClFN2O2/c1-22(8-9-24-14-5-2-12(18)3-6-14)11-17(23)21-16-7-4-13(20)10-15(16)19/h2-7,10H,8-9,11H2,1H3,(H,21,23)/p+1
InChIKeyVDFCLGMKIWZCNE-UHFFFAOYSA-O
MW416.70 g/mol
LogP2.77
Rot. Bonds7

About 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium

2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9288816) has the molecular formula C17H18BrClFN2O2+ and a molecular weight of 416.70 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9288816
Molecular FormulaC17H18BrClFN2O2+
Molecular Weight416.70 g/mol
Exact Mass415.02
IUPAC Name2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H17BrClFN2O2/c1-22(8-9-24-14-5-2-12(18)3-6-14)11-17(23)21-16-7-4-13(20)10-15(16)19/h2-7,10H,8-9,11H2,1H3,(H,21,23)/p+1
InChIKeyVDFCLGMKIWZCNE-UHFFFAOYSA-O
XLogP2.77
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.70
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenoxy)ethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 9036257
2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9288794
[2-(2,5-dichloroanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797663
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024780
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
4-(4-bromophenoxy)-N-(4-fluoro-2-methylphenyl)butanamide
CID 2526499
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797925
4-(4-bromophenoxy)-N-(2,4-difluorophenyl)butanamide
CID 3411864
2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288880
2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288825
N-(2-chloro-4-fluorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 26216318
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797585

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9288816) is 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CCOc1ccc(Br)cc1)CC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is VDFCLGMKIWZCNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrClFN2O2/c1-22(8-9-24-14-5-2-12(18)3-6-14)11-17(23)21-16-7-4-13(20)10-15(16)19/h2-7,10H,8-9,11H2,1H3,(H,21,23)/p+1.
What are the key properties of 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium?
2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 416.70 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9288816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).