2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline

C15H13Br2F2NO — CID 43775014

IUPAC2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline
SMILESCOc1ccc(C(C)Nc2c(F)cc(F)cc2Br)cc1Br
InChIInChI=1S/C15H13Br2F2NO/c1-8(9-3-4-14(21-2)11(16)5-9)20-15-12(17)6-10(18)7-13(15)19/h3-8,20H,1-2H3
InChIKeyPMFBAYVTLZHUDN-UHFFFAOYSA-N
MW421.08 g/mol
LogP5.67
Rot. Bonds4

About 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline

2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline (PubChem CID 43775014) has the molecular formula C15H13Br2F2NO and a molecular weight of 421.08 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline
PubChem CID43775014
Molecular FormulaC15H13Br2F2NO
Molecular Weight421.08 g/mol
Exact Mass418.93
IUPAC Name2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline
SMILESCOc1ccc(C(C)Nc2c(F)cc(F)cc2Br)cc1Br
InChIInChI=1S/C15H13Br2F2NO/c1-8(9-3-4-14(21-2)11(16)5-9)20-15-12(17)6-10(18)7-13(15)19/h3-8,20H,1-2H3
InChIKeyPMFBAYVTLZHUDN-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-bromo-4,6-difluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83059918
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 65469450
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
2-bromo-N-[1-(3-chlorophenyl)ethyl]-4,6-difluoroaniline
CID 43347591
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline?
The IUPAC name of 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline (CID 43775014) is 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline is COc1ccc(C(C)Nc2c(F)cc(F)cc2Br)cc1Br.
What is the InChIKey of 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline?
The InChIKey is PMFBAYVTLZHUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO/c1-8(9-3-4-14(21-2)11(16)5-9)20-15-12(17)6-10(18)7-13(15)19/h3-8,20H,1-2H3.
What are the key properties of 2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline?
2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline 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-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline is sourced from PubChem (CID 43775014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).