[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C18H21BrFN2O+ — CID 9133558

IUPAC[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)Nc1ccccc1Br)c1ccc(F)cc1
InChIInChI=1S/C18H20BrFN2O/c1-12(2)18(13-7-9-14(20)10-8-13)21-11-17(23)22-16-6-4-3-5-15(16)19/h3-10,12,18,21H,11H2,1-2H3,(H,22,23)/p+1/t18-/m1/s1
InChIKeyJENWXJFGUMQBAR-GOSISDBHSA-O
MW380.28 g/mol
LogP3.49
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9133558) has the molecular formula C18H21BrFN2O+ and a molecular weight of 380.28 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9133558
Molecular FormulaC18H21BrFN2O+
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)Nc1ccccc1Br)c1ccc(F)cc1
InChIInChI=1S/C18H20BrFN2O/c1-12(2)18(13-7-9-14(20)10-8-13)21-11-17(23)22-16-6-4-3-5-15(16)19/h3-10,12,18,21H,11H2,1-2H3,(H,22,23)/p+1/t18-/m1/s1
InChIKeyJENWXJFGUMQBAR-GOSISDBHSA-O
XLogP3.49
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium with MolForge

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133680
[2-(2-ethoxyanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133375
[2-(2-fluoroanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131816
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133902
[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9133436
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131715
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9134030
[2-(2-acetylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132063
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132052
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133336
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9134156
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 8992045

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9133558) is [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is CC(C)[C@@H]([NH2+]CC(=O)Nc1ccccc1Br)c1ccc(F)cc1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is JENWXJFGUMQBAR-GOSISDBHSA-O. The full InChI is InChI=1S/C18H20BrFN2O/c1-12(2)18(13-7-9-14(20)10-8-13)21-11-17(23)22-16-6-4-3-5-15(16)19/h3-10,12,18,21H,11H2,1-2H3,(H,22,23)/p+1/t18-/m1/s1.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 380.28 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9133558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).