[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium

C19H21BrFN2O2+ — CID 8770037

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](CC(=O)Nc2ccc(Br)cc2F)C2CC2)cc1
InChIInChI=1S/C19H20BrFN2O2/c1-25-16-7-2-13(3-8-16)11-23(15-5-6-15)12-19(24)22-18-9-4-14(20)10-17(18)21/h2-4,7-10,15H,5-6,11-12H2,1H3,(H,22,24)/p+1
InChIKeyKMYZKABNSJPTOS-UHFFFAOYSA-O
MW408.29 g/mol
LogP2.78
Rot. Bonds7

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium (PubChem CID 8770037) has the molecular formula C19H21BrFN2O2+ and a molecular weight of 408.29 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
PubChem CID8770037
Molecular FormulaC19H21BrFN2O2+
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](CC(=O)Nc2ccc(Br)cc2F)C2CC2)cc1
InChIInChI=1S/C19H20BrFN2O2/c1-25-16-7-2-13(3-8-16)11-23(15-5-6-15)12-19(24)22-18-9-4-14(20)10-17(18)21/h2-4,7-10,15H,5-6,11-12H2,1H3,(H,22,24)/p+1
InChIKeyKMYZKABNSJPTOS-UHFFFAOYSA-O
XLogP2.78
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
CID 8977699
cyclopropyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905345
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8770486
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]azanium
CID 8770051
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794639
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770636
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 8770300
N-(4-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43035639
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2466756
cyclopropyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 8770863
N-(4-bromo-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 3287223

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium (CID 8770037) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH+](CC(=O)Nc2ccc(Br)cc2F)C2CC2)cc1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is KMYZKABNSJPTOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrFN2O2/c1-25-16-7-2-13(3-8-16)11-23(15-5-6-15)12-19(24)22-18-9-4-14(20)10-17(18)21/h2-4,7-10,15H,5-6,11-12H2,1H3,(H,22,24)/p+1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 408.29 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8770037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).