2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline

C15H13Br3FNO — CID 103411845

IUPAC2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline
SMILESCOc1cc(NC(C)c2ccc(Br)cc2F)c(Br)cc1Br
InChIInChI=1S/C15H13Br3FNO/c1-8(10-4-3-9(16)5-13(10)19)20-14-7-15(21-2)12(18)6-11(14)17/h3-8,20H,1-2H3
InChIKeyJXKALZWXCJFDMW-UHFFFAOYSA-N
MW481.99 g/mol
LogP6.29
Rot. Bonds4

About 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline

2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline (PubChem CID 103411845) has the molecular formula C15H13Br3FNO and a molecular weight of 481.99 g/mol. Its IUPAC name is 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline.

Molecular Properties

Compound Name2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline
PubChem CID103411845
Molecular FormulaC15H13Br3FNO
Molecular Weight481.99 g/mol
Exact Mass478.85
IUPAC Name2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline
SMILESCOc1cc(NC(C)c2ccc(Br)cc2F)c(Br)cc1Br
InChIInChI=1S/C15H13Br3FNO/c1-8(10-4-3-9(16)5-13(10)19)20-14-7-15(21-2)12(18)6-11(14)17/h3-8,20H,1-2H3
InChIKeyJXKALZWXCJFDMW-UHFFFAOYSA-N
XLogP6.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
CID 82962595
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,5-dimethoxyaniline
CID 82964704
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
2,4-dibromo-5-methoxy-N-(1-phenylethyl)aniline
CID 103412044
4-bromo-N-[1-(2,4-dibromophenyl)ethyl]-2-fluoroaniline
CID 60781277
2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol
CID 103411618
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-propan-2-ylaniline
CID 82961349
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-4-methylaniline
CID 82963042
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-(2-methoxyethyl)aniline
CID 102849008

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline?
The IUPAC name of 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline (CID 103411845) is 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline.
What is the SMILES notation for 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline?
The canonical SMILES for 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline is COc1cc(NC(C)c2ccc(Br)cc2F)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline?
The InChIKey is JXKALZWXCJFDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3FNO/c1-8(10-4-3-9(16)5-13(10)19)20-14-7-15(21-2)12(18)6-11(14)17/h3-8,20H,1-2H3.
What are the key properties of 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline?
2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline has a molecular weight of 481.99 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline is sourced from PubChem (CID 103411845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).