N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline

C22H20BrClFNO2 — CID 66541868

IUPACN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C22H20BrClFNO2/c1-2-27-21-11-16(13-26-18-9-7-17(24)8-10-18)19(23)12-22(21)28-14-15-5-3-4-6-20(15)25/h3-12,26H,2,13-14H2,1H3
InChIKeyPPHAXTQXCHSXPA-UHFFFAOYSA-N
MW464.76 g/mol
LogP6.83
Rot. Bonds8

About N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline

N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline (PubChem CID 66541868) has the molecular formula C22H20BrClFNO2 and a molecular weight of 464.76 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
PubChem CID66541868
Molecular FormulaC22H20BrClFNO2
Molecular Weight464.76 g/mol
Exact Mass463.03
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C22H20BrClFNO2/c1-2-27-21-11-16(13-26-18-9-7-17(24)8-10-18)19(23)12-22(21)28-14-15-5-3-4-6-20(15)25/h3-12,26H,2,13-14H2,1H3
InChIKeyPPHAXTQXCHSXPA-UHFFFAOYSA-N
XLogP6.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
CID 66541537
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
4-chloro-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 5201941
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66533045
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline (CID 66541868) is N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline is CCOc1cc(CNc2ccc(Cl)cc2)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The InChIKey is PPHAXTQXCHSXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFNO2/c1-2-27-21-11-16(13-26-18-9-7-17(24)8-10-18)19(23)12-22(21)28-14-15-5-3-4-6-20(15)25/h3-12,26H,2,13-14H2,1H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline has a molecular weight of 464.76 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline is sourced from PubChem (CID 66541868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).