4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline

C22H20Cl2FNO2 — CID 66542531

IUPAC4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C22H20Cl2FNO2/c1-2-27-21-11-16(13-26-18-9-7-17(23)8-10-18)19(24)12-22(21)28-14-15-5-3-4-6-20(15)25/h3-12,26H,2,13-14H2,1H3
InChIKeyHSEOJUMPUHKWIW-UHFFFAOYSA-N
MW420.31 g/mol
LogP6.72
Rot. Bonds8

About 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline

4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 66542531) has the molecular formula C22H20Cl2FNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
PubChem CID66542531
Molecular FormulaC22H20Cl2FNO2
Molecular Weight420.31 g/mol
Exact Mass419.09
IUPAC Name4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C22H20Cl2FNO2/c1-2-27-21-11-16(13-26-18-9-7-17(23)8-10-18)19(24)12-22(21)28-14-15-5-3-4-6-20(15)25/h3-12,26H,2,13-14H2,1H3
InChIKeyHSEOJUMPUHKWIW-UHFFFAOYSA-N
XLogP6.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66531075
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
4-chloro-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 5201941
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
CID 66542769
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66540148
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542482

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline (CID 66542531) is 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline is CCOc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1ccccc1F.
What is the InChIKey of 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is HSEOJUMPUHKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FNO2/c1-2-27-21-11-16(13-26-18-9-7-17(23)8-10-18)19(24)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 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline?
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 420.31 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 66542531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).