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

C22H20Cl2FNO2 — CID 4555271

IUPAC3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H20Cl2FNO2/c1-2-27-21-11-16(13-26-19-5-3-4-17(23)12-19)10-20(24)22(21)28-14-15-6-8-18(25)9-7-15/h3-12,26H,2,13-14H2,1H3
InChIKeyWNSJUKPNFIKXET-UHFFFAOYSA-N
MW420.31 g/mol
LogP6.72
Rot. Bonds8

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

3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 4555271) has the molecular formula C22H20Cl2FNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
PubChem CID4555271
Molecular FormulaC22H20Cl2FNO2
Molecular Weight420.31 g/mol
Exact Mass419.09
IUPAC Name3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H20Cl2FNO2/c1-2-27-21-11-16(13-26-19-5-3-4-17(23)12-19)10-20(24)22(21)28-14-15-6-8-18(25)9-7-15/h3-12,26H,2,13-14H2,1H3
InChIKeyWNSJUKPNFIKXET-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-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylaniline
CID 126116176
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126122230
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291328
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126204543

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline (CID 4555271) is 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline is CCOc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is WNSJUKPNFIKXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FNO2/c1-2-27-21-11-16(13-26-19-5-3-4-17(23)12-19)10-20(24)22(21)28-14-15-6-8-18(25)9-7-15/h3-12,26H,2,13-14H2,1H3.
What are the key properties of 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline?
3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-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 3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 4555271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).