[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium

C17H18BrF2N2O2+ — CID 9001304

IUPAC[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2cc(F)ccc2F)cc1Br
InChIInChI=1S/C17H17BrF2N2O2/c1-10(11-3-6-16(24-2)13(18)7-11)21-9-17(23)22-15-8-12(19)4-5-14(15)20/h3-8,10,21H,9H2,1-2H3,(H,22,23)/p+1/t10-/m1/s1
InChIKeyYTACLXRQXHYRST-SNVBAGLBSA-O
MW400.24 g/mol
LogP3.00
Rot. Bonds6

About [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium (PubChem CID 9001304) has the molecular formula C17H18BrF2N2O2+ and a molecular weight of 400.24 g/mol. Its IUPAC name is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
PubChem CID9001304
Molecular FormulaC17H18BrF2N2O2+
Molecular Weight400.24 g/mol
Exact Mass399.05
IUPAC Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2cc(F)ccc2F)cc1Br
InChIInChI=1S/C17H17BrF2N2O2/c1-10(11-3-6-16(24-2)13(18)7-11)21-9-17(23)22-15-8-12(19)4-5-14(15)20/h3-8,10,21H,9H2,1-2H3,(H,22,23)/p+1/t10-/m1/s1
InChIKeyYTACLXRQXHYRST-SNVBAGLBSA-O
XLogP3.00
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001137
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9001081
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium
CID 9000998
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9001171
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001005
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9001247
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9001162
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370160
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370154

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium (CID 9001304) is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium is COc1ccc([C@@H](C)[NH2+]CC(=O)Nc2cc(F)ccc2F)cc1Br.
What is the InChIKey of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium?
The InChIKey is YTACLXRQXHYRST-SNVBAGLBSA-O. The full InChI is InChI=1S/C17H17BrF2N2O2/c1-10(11-3-6-16(24-2)13(18)7-11)21-9-17(23)22-15-8-12(19)4-5-14(15)20/h3-8,10,21H,9H2,1-2H3,(H,22,23)/p+1/t10-/m1/s1.
What are the key properties of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium?
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium has a molecular weight of 400.24 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9001304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).