5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline

C15H13Br2ClFN — CID 107591478

IUPAC5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H13Br2ClFN/c1-8-5-14(19)12(17)7-15(8)20-9(2)11-4-3-10(16)6-13(11)18/h3-7,9,20H,1-2H3
InChIKeyZRXYVUCJIIGLJK-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.49
Rot. Bonds3

About 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline

5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline (PubChem CID 107591478) has the molecular formula C15H13Br2ClFN and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline
PubChem CID107591478
Molecular FormulaC15H13Br2ClFN
Molecular Weight421.54 g/mol
Exact Mass418.91
IUPAC Name5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H13Br2ClFN/c1-8-5-14(19)12(17)7-15(8)20-9(2)11-4-3-10(16)6-13(11)18/h3-7,9,20H,1-2H3
InChIKeyZRXYVUCJIIGLJK-UHFFFAOYSA-N
XLogP6.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylaniline
CID 82774797
2,5-dibromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]aniline
CID 82774723
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
5-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoro-2-methylaniline
CID 107591358
5-bromo-4-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylaniline
CID 107591660
5-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 107591194
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
2,4-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 82773327
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-4-methylaniline
CID 82963042
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3,5-dimethylaniline
CID 82774709

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline (CID 107591478) is 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline is Cc1cc(F)c(Br)cc1NC(C)c1ccc(Br)cc1Cl.
What is the InChIKey of 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline?
The InChIKey is ZRXYVUCJIIGLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClFN/c1-8-5-14(19)12(17)7-15(8)20-9(2)11-4-3-10(16)6-13(11)18/h3-7,9,20H,1-2H3.
What are the key properties of 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline?
5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline has a molecular weight of 421.54 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 107591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).