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

C22H19Cl3FNO2 — CID 66540824

IUPAC4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H19Cl3FNO2/c1-2-28-21-10-14(12-27-16-8-6-15(23)7-9-16)19(25)11-22(21)29-13-17-18(24)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3
InChIKeyOCLAQGIENFNLSH-UHFFFAOYSA-N
MW454.76 g/mol
LogP7.38
Rot. Bonds8

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

4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline (PubChem CID 66540824) has the molecular formula C22H19Cl3FNO2 and a molecular weight of 454.76 g/mol. Its IUPAC name is 4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
PubChem CID66540824
Molecular FormulaC22H19Cl3FNO2
Molecular Weight454.76 g/mol
Exact Mass453.05
IUPAC Name4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H19Cl3FNO2/c1-2-28-21-10-14(12-27-16-8-6-15(23)7-9-16)19(25)11-22(21)29-13-17-18(24)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3
InChIKeyOCLAQGIENFNLSH-UHFFFAOYSA-N
XLogP7.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.76
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
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
2,4-dichloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540623
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
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540222
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
2,4-dichloro-N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540853
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540399
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66531663
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline (CID 66540824) is 4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline is CCOc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline?
The InChIKey is OCLAQGIENFNLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3FNO2/c1-2-28-21-10-14(12-27-16-8-6-15(23)7-9-16)19(25)11-22(21)29-13-17-18(24)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3.
What are the key properties of 4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline?
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline has a molecular weight of 454.76 g/mol, XLogP of 7.38, 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-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline is sourced from PubChem (CID 66540824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).