2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline

C15H14BrClFNO — CID 83075597

IUPAC2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
SMILESCOc1cc(C(C)Nc2ccc(Cl)cc2Br)ccc1F
InChIInChI=1S/C15H14BrClFNO/c1-9(10-3-5-13(18)15(7-10)20-2)19-14-6-4-11(17)8-12(14)16/h3-9,19H,1-2H3
InChIKeyHKCPUFUFVBOCSN-UHFFFAOYSA-N
MW358.64 g/mol
LogP5.42
Rot. Bonds4

About 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline

2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline (PubChem CID 83075597) has the molecular formula C15H14BrClFNO and a molecular weight of 358.64 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
PubChem CID83075597
Molecular FormulaC15H14BrClFNO
Molecular Weight358.64 g/mol
Exact Mass356.99
IUPAC Name2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
SMILESCOc1cc(C(C)Nc2ccc(Cl)cc2Br)ccc1F
InChIInChI=1S/C15H14BrClFNO/c1-9(10-3-5-13(18)15(7-10)20-2)19-14-6-4-11(17)8-12(14)16/h3-9,19H,1-2H3
InChIKeyHKCPUFUFVBOCSN-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline
CID 107632142
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-methoxy-4-methylaniline
CID 83058583
2-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-methoxyaniline
CID 83058858
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
2-bromo-4,6-difluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83059918
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785117
3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43689304
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,4-dichloroaniline
CID 43758735
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline (CID 83075597) is 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline is COc1cc(C(C)Nc2ccc(Cl)cc2Br)ccc1F.
What is the InChIKey of 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline?
The InChIKey is HKCPUFUFVBOCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO/c1-9(10-3-5-13(18)15(7-10)20-2)19-14-6-4-11(17)8-12(14)16/h3-9,19H,1-2H3.
What are the key properties of 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline?
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline has a molecular weight of 358.64 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 83075597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).