N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline

C22H19BrCl2FNO2 — CID 66541264

IUPACN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H19BrCl2FNO2/c1-2-28-21-10-14(12-27-16-8-6-15(24)7-9-16)18(23)11-22(21)29-13-17-19(25)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3
InChIKeyJXFRKDBVHCSMPQ-UHFFFAOYSA-N
MW499.21 g/mol
LogP7.48
Rot. Bonds8

About N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline (PubChem CID 66541264) has the molecular formula C22H19BrCl2FNO2 and a molecular weight of 499.21 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
PubChem CID66541264
Molecular FormulaC22H19BrCl2FNO2
Molecular Weight499.21 g/mol
Exact Mass497.00
IUPAC NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H19BrCl2FNO2/c1-2-28-21-10-14(12-27-16-8-6-15(24)7-9-16)18(23)11-22(21)29-13-17-19(25)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3
InChIKeyJXFRKDBVHCSMPQ-UHFFFAOYSA-N
XLogP7.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.21
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540889
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 66540688
2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol
CID 66533707
2,4-dichloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540623
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66540723
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline (CID 66541264) is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline is CCOc1cc(CNc2ccc(Cl)cc2)c(Br)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline?
The InChIKey is JXFRKDBVHCSMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2FNO2/c1-2-28-21-10-14(12-27-16-8-6-15(24)7-9-16)18(23)11-22(21)29-13-17-19(25)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline?
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline has a molecular weight of 499.21 g/mol, XLogP of 7.48, 8 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-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline is sourced from PubChem (CID 66541264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).