2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline

C15H13Br2F2NO — CID 103411093

IUPAC2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
SMILESCOc1cc(NC(C)c2ccc(F)c(F)c2)c(Br)cc1Br
InChIInChI=1S/C15H13Br2F2NO/c1-8(9-3-4-12(18)13(19)5-9)20-14-7-15(21-2)11(17)6-10(14)16/h3-8,20H,1-2H3
InChIKeyOLIFPAXBKVUABV-UHFFFAOYSA-N
MW421.08 g/mol
LogP5.67
Rot. Bonds4

About 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline

2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline (PubChem CID 103411093) has the molecular formula C15H13Br2F2NO and a molecular weight of 421.08 g/mol. Its IUPAC name is 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline.

Molecular Properties

Compound Name2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
PubChem CID103411093
Molecular FormulaC15H13Br2F2NO
Molecular Weight421.08 g/mol
Exact Mass418.93
IUPAC Name2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
SMILESCOc1cc(NC(C)c2ccc(F)c(F)c2)c(Br)cc1Br
InChIInChI=1S/C15H13Br2F2NO/c1-8(9-3-4-12(18)13(19)5-9)20-14-7-15(21-2)11(17)6-10(14)16/h3-8,20H,1-2H3
InChIKeyOLIFPAXBKVUABV-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.08
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-5-methoxy-N-(1-phenylethyl)aniline
CID 103412044
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline
CID 103411845
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43689304
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 43760240
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838632
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline?
The IUPAC name of 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline (CID 103411093) is 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline.
What is the SMILES notation for 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline?
The canonical SMILES for 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline is COc1cc(NC(C)c2ccc(F)c(F)c2)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline?
The InChIKey is OLIFPAXBKVUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO/c1-8(9-3-4-12(18)13(19)5-9)20-14-7-15(21-2)11(17)6-10(14)16/h3-8,20H,1-2H3.
What are the key properties of 2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline?
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline has a molecular weight of 421.08 g/mol, XLogP of 5.67, 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-(3,4-difluorophenyl)ethyl]-5-methoxyaniline is sourced from PubChem (CID 103411093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).