3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline

C22H18Cl3F2NO2 — CID 66540683

IUPAC3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
SMILESCCOc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C22H18Cl3F2NO2/c1-2-29-21-7-14(11-28-16-5-6-20(27)19(25)9-16)18(24)10-22(21)30-12-13-3-4-15(26)8-17(13)23/h3-10,28H,2,11-12H2,1H3
InChIKeyQPYQBUSGOCCKFQ-UHFFFAOYSA-N
MW472.75 g/mol
LogP7.51
Rot. Bonds8

About 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline

3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline (PubChem CID 66540683) has the molecular formula C22H18Cl3F2NO2 and a molecular weight of 472.75 g/mol. Its IUPAC name is 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
PubChem CID66540683
Molecular FormulaC22H18Cl3F2NO2
Molecular Weight472.75 g/mol
Exact Mass471.04
IUPAC Name3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
SMILESCCOc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C22H18Cl3F2NO2/c1-2-29-21-7-14(11-28-16-5-6-20(27)19(25)9-16)18(24)10-22(21)30-12-13-3-4-15(26)8-17(13)23/h3-10,28H,2,11-12H2,1H3
InChIKeyQPYQBUSGOCCKFQ-UHFFFAOYSA-N
XLogP7.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540484
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 66541958
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 66531623
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine
CID 66541298
1-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
CID 66531708
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
CID 66541537
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
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 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline (CID 66540683) is 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline is CCOc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline?
The InChIKey is QPYQBUSGOCCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F2NO2/c1-2-29-21-7-14(11-28-16-5-6-20(27)19(25)9-16)18(24)10-22(21)30-12-13-3-4-15(26)8-17(13)23/h3-10,28H,2,11-12H2,1H3.
What are the key properties of 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline?
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline has a molecular weight of 472.75 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline is sourced from PubChem (CID 66540683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).