N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine

C21H20Cl2FNO2S — CID 66531663

IUPACN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
SMILESCCOc1cc(CNCc2cccs2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H20Cl2FNO2S/c1-2-26-20-9-14(11-25-12-15-5-4-8-28-15)18(23)10-21(20)27-13-16-17(22)6-3-7-19(16)24/h3-10,25H,2,11-13H2,1H3
InChIKeyXGETYLCEYTUQNR-UHFFFAOYSA-N
MW440.37 g/mol
LogP6.46
Rot. Bonds9

About N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 66531663) has the molecular formula C21H20Cl2FNO2S and a molecular weight of 440.37 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
PubChem CID66531663
Molecular FormulaC21H20Cl2FNO2S
Molecular Weight440.37 g/mol
Exact Mass439.06
IUPAC NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
SMILESCCOc1cc(CNCc2cccs2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H20Cl2FNO2S/c1-2-26-20-9-14(11-25-12-15-5-4-8-28-15)18(23)10-21(20)27-13-16-17(22)6-3-7-19(16)24/h3-10,25H,2,11-13H2,1H3
InChIKeyXGETYLCEYTUQNR-UHFFFAOYSA-N
XLogP6.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
2,4-dichloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540623
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 4716146
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538125
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540889
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532151
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66540723
4-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66531710
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66529750
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 66540688

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine (CID 66531663) is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine is CCOc1cc(CNCc2cccs2)c(Cl)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is XGETYLCEYTUQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FNO2S/c1-2-26-20-9-14(11-25-12-15-5-4-8-28-15)18(23)10-21(20)27-13-16-17(22)6-3-7-19(16)24/h3-10,25H,2,11-13H2,1H3.
What are the key properties of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine?
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 440.37 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 66531663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).