N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline

C23H22BrClFNO2 — CID 66543083

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
SMILESCOc1cc(CNc2ccc(C)c(C)c2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H22BrClFNO2/c1-14-4-7-19(8-15(14)2)27-12-17-9-22(28-3)23(11-20(17)24)29-13-16-5-6-18(26)10-21(16)25/h4-11,27H,12-13H2,1-3H3
InChIKeyXMFIYKIMGAHWDP-UHFFFAOYSA-N
MW478.79 g/mol
LogP7.06
Rot. Bonds7

About N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline (PubChem CID 66543083) has the molecular formula C23H22BrClFNO2 and a molecular weight of 478.79 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
PubChem CID66543083
Molecular FormulaC23H22BrClFNO2
Molecular Weight478.79 g/mol
Exact Mass477.05
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
SMILESCOc1cc(CNc2ccc(C)c(C)c2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H22BrClFNO2/c1-14-4-7-19(8-15(14)2)27-12-17-9-22(28-3)23(11-20(17)24)29-13-16-5-6-18(26)10-21(16)25/h4-11,27H,12-13H2,1-3H3
InChIKeyXMFIYKIMGAHWDP-UHFFFAOYSA-N
XLogP7.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540484
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534816
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66534939
N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 28555155
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66534836
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine
CID 66541298

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline (CID 66543083) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline is COc1cc(CNc2ccc(C)c(C)c2)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline?
The InChIKey is XMFIYKIMGAHWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFNO2/c1-14-4-7-19(8-15(14)2)27-12-17-9-22(28-3)23(11-20(17)24)29-13-16-5-6-18(26)10-21(16)25/h4-11,27H,12-13H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline has a molecular weight of 478.79 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline is sourced from PubChem (CID 66543083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).