[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium

C16H17BrFN2O+ — CID 8908958

IUPAC[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Br)cc1)Cc1cccc(F)c1
InChIInChI=1S/C16H16BrFN2O/c1-20(10-12-3-2-4-14(18)9-12)11-16(21)19-15-7-5-13(17)6-8-15/h2-9H,10-11H2,1H3,(H,19,21)/p+1
InChIKeyVMDAAPXWNQQHSN-UHFFFAOYSA-O
MW352.23 g/mol
LogP2.24
Rot. Bonds5

About [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium

[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium (PubChem CID 8908958) has the molecular formula C16H17BrFN2O+ and a molecular weight of 352.23 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
PubChem CID8908958
Molecular FormulaC16H17BrFN2O+
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Br)cc1)Cc1cccc(F)c1
InChIInChI=1S/C16H16BrFN2O/c1-20(10-12-3-2-4-14(18)9-12)11-16(21)19-15-7-5-13(17)6-8-15/h2-9H,10-11H2,1H3,(H,19,21)/p+1
InChIKeyVMDAAPXWNQQHSN-UHFFFAOYSA-O
XLogP2.24
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [2-(4-bromoanilino)-2-oxoethyl]-[(3-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-(4-chloroanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8961750
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 8961732
(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 8961817
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909306
(4-bromophenyl)methyl-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 9039953
(4-bromophenyl)methyl-[2-(4-ethoxyanilino)-2-oxoethyl]-methylazanium
CID 9040303
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123043
[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909074
(3-methoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714062
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 2577327

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium (CID 8908958) is [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Br)cc1)Cc1cccc(F)c1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium?
The InChIKey is VMDAAPXWNQQHSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16BrFN2O/c1-20(10-12-3-2-4-14(18)9-12)11-16(21)19-15-7-5-13(17)6-8-15/h2-9H,10-11H2,1H3,(H,19,21)/p+1.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium?
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium has a molecular weight of 352.23 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 8908958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).