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

C15H13BrClF2NO — CID 43689304

IUPAC3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13BrClF2NO/c1-8(9-3-4-12(18)13(19)5-9)20-14-7-10(17)6-11(16)15(14)21-2/h3-8,20H,1-2H3
InChIKeyALMGWNBEGSIWMR-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.56
Rot. Bonds4

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

3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline (PubChem CID 43689304) has the molecular formula C15H13BrClF2NO and a molecular weight of 376.63 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
PubChem CID43689304
Molecular FormulaC15H13BrClF2NO
Molecular Weight376.63 g/mol
Exact Mass374.98
IUPAC Name3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13BrClF2NO/c1-8(9-3-4-12(18)13(19)5-9)20-14-7-10(17)6-11(16)15(14)21-2/h3-8,20H,1-2H3
InChIKeyALMGWNBEGSIWMR-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43689308
3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline
CID 43689329
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093
3-bromo-5-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methoxyaniline
CID 83117200
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435640
2-bromo-3-chloro-N-[1-(3,4-difluorophenyl)ethyl]aniline
CID 103477852
2-bromo-5-chloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 81271462
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
3-bromo-5-chloro-2-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613331
N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-chloro-2-methylaniline
CID 43755252

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline (CID 43689304) is 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline is COc1c(Br)cc(Cl)cc1NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline?
The InChIKey is ALMGWNBEGSIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2NO/c1-8(9-3-4-12(18)13(19)5-9)20-14-7-10(17)6-11(16)15(14)21-2/h3-8,20H,1-2H3.
What are the key properties of 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline?
3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline has a molecular weight of 376.63 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline is sourced from PubChem (CID 43689304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).