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

C16H16BrClFN2O+ — CID 2444547

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H15BrClFN2O/c1-21(9-11-2-5-13(18)6-3-11)10-16(22)20-15-7-4-12(17)8-14(15)19/h2-8H,9-10H2,1H3,(H,20,22)/p+1
InChIKeyCQDIAXVCLXORAW-UHFFFAOYSA-O
MW386.67 g/mol
LogP2.89
Rot. Bonds5

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium (PubChem CID 2444547) has the molecular formula C16H16BrClFN2O+ and a molecular weight of 386.67 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
PubChem CID2444547
Molecular FormulaC16H16BrClFN2O+
Molecular Weight386.67 g/mol
Exact Mass385.01
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H15BrClFN2O/c1-21(9-11-2-5-13(18)6-3-11)10-16(22)20-15-7-4-12(17)8-14(15)19/h2-8H,9-10H2,1H3,(H,20,22)/p+1
InChIKeyCQDIAXVCLXORAW-UHFFFAOYSA-O
XLogP2.89
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium (CID 2444547) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Br)cc1F)Cc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The InChIKey is CQDIAXVCLXORAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15BrClFN2O/c1-21(9-11-2-5-13(18)6-3-11)10-16(22)20-15-7-4-12(17)8-14(15)19/h2-8H,9-10H2,1H3,(H,20,22)/p+1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium has a molecular weight of 386.67 g/mol, XLogP of 2.89, 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]-[(4-chlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 2444547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).