[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium

C17H18BrF2N2O+ — CID 9369090

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESCc1cc(Br)ccc1NC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C17H17BrF2N2O/c1-10-7-12(18)3-6-16(10)22-17(23)9-21-11(2)14-5-4-13(19)8-15(14)20/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m0/s1
InChIKeyJCCLSXZGCVSNQG-NSHDSACASA-O
MW384.24 g/mol
LogP3.30
Rot. Bonds5

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium (PubChem CID 9369090) has the molecular formula C17H18BrF2N2O+ and a molecular weight of 384.24 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
PubChem CID9369090
Molecular FormulaC17H18BrF2N2O+
Molecular Weight384.24 g/mol
Exact Mass383.06
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESCc1cc(Br)ccc1NC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C17H17BrF2N2O/c1-10-7-12(18)3-6-16(10)22-17(23)9-21-11(2)14-5-4-13(19)8-15(14)20/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m0/s1
InChIKeyJCCLSXZGCVSNQG-NSHDSACASA-O
XLogP3.30
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369623
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133902
N-(4-bromo-2-methylphenyl)-N'-(2,4-difluorophenyl)propanediamide
CID 108956659
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9369566
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9369502
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369639
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9369126
N-(4-bromo-2-fluorophenyl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369741
N-(4-bromo-2-fluorophenyl)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369736
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9370103
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370154
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370160

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium (CID 9369090) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium is Cc1cc(Br)ccc1NC(=O)C[NH2+][C@@H](C)c1ccc(F)cc1F.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The InChIKey is JCCLSXZGCVSNQG-NSHDSACASA-O. The full InChI is InChI=1S/C17H17BrF2N2O/c1-10-7-12(18)3-6-16(10)22-17(23)9-21-11(2)14-5-4-13(19)8-15(14)20/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m0/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium has a molecular weight of 384.24 g/mol, XLogP of 3.30, 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-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9369090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).