N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline

C23H22BrClFNO2 — CID 126121149

IUPACN-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
SMILESCCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1
InChIInChI=1S/C23H22BrClFNO2/c1-3-28-22-11-17(13-27-19-8-7-15(2)21(25)12-19)10-20(24)23(22)29-14-16-5-4-6-18(26)9-16/h4-12,27H,3,13-14H2,1-2H3
InChIKeyQLSHGGSKNZQKCY-UHFFFAOYSA-N
MW478.79 g/mol
LogP7.14
Rot. Bonds8

About N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline

N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline (PubChem CID 126121149) has the molecular formula C23H22BrClFNO2 and a molecular weight of 478.79 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
PubChem CID126121149
Molecular FormulaC23H22BrClFNO2
Molecular Weight478.79 g/mol
Exact Mass477.05
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
SMILESCCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1
InChIInChI=1S/C23H22BrClFNO2/c1-3-28-22-11-17(13-27-19-8-7-15(2)21(25)12-19)10-20(24)23(22)29-14-16-5-4-6-18(26)9-16/h4-12,27H,3,13-14H2,1-2H3
InChIKeyQLSHGGSKNZQKCY-UHFFFAOYSA-N
XLogP7.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126181103
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126119144
N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126121041
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126125349
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126259843
N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
CID 126128629
1-[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126217786
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline (CID 126121149) is N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline is CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1OCc1cccc(F)c1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline?
The InChIKey is QLSHGGSKNZQKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFNO2/c1-3-28-22-11-17(13-27-19-8-7-15(2)21(25)12-19)10-20(24)23(22)29-14-16-5-4-6-18(26)9-16/h4-12,27H,3,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline?
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline has a molecular weight of 478.79 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 126121149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).