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

C15H14BrClFNO — CID 43785070

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
SMILESCOc1ccc(C(C)Nc2ccc(Cl)cc2F)cc1Br
InChIInChI=1S/C15H14BrClFNO/c1-9(10-3-6-15(20-2)12(16)7-10)19-14-5-4-11(17)8-13(14)18/h3-9,19H,1-2H3
InChIKeyCSYKLBXFPYCUNK-UHFFFAOYSA-N
MW358.64 g/mol
LogP5.42
Rot. Bonds4

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

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline (PubChem CID 43785070) has the molecular formula C15H14BrClFNO and a molecular weight of 358.64 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
PubChem CID43785070
Molecular FormulaC15H14BrClFNO
Molecular Weight358.64 g/mol
Exact Mass356.99
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
SMILESCOc1ccc(C(C)Nc2ccc(Cl)cc2F)cc1Br
InChIInChI=1S/C15H14BrClFNO/c1-9(10-3-6-15(20-2)12(16)7-10)19-14-5-4-11(17)8-13(14)18/h3-9,19H,1-2H3
InChIKeyCSYKLBXFPYCUNK-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-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785117
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
CID 43774920
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
CID 43772643
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 43760240
4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline
CID 107632142
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,4-dichloroaniline
CID 43758735

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline (CID 43785070) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline is COc1ccc(C(C)Nc2ccc(Cl)cc2F)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline?
The InChIKey is CSYKLBXFPYCUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO/c1-9(10-3-6-15(20-2)12(16)7-10)19-14-5-4-11(17)8-13(14)18/h3-9,19H,1-2H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline 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 N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline is sourced from PubChem (CID 43785070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).