2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid

C20H22F3NO3S — CID 22504950

IUPAC2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCN(CCSc1ccc(OCC(=O)O)c(C)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3NO3S/c1-3-24(16-6-4-5-15(12-16)20(21,22)23)9-10-28-17-7-8-18(14(2)11-17)27-13-19(25)26/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,26)
InChIKeyYJGZSRGWHMNKQX-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.10
Rot. Bonds9

About 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 22504950) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID22504950
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCN(CCSc1ccc(OCC(=O)O)c(C)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3NO3S/c1-3-24(16-6-4-5-15(12-16)20(21,22)23)9-10-28-17-7-8-18(14(2)11-17)27-13-19(25)26/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,26)
InChIKeyYJGZSRGWHMNKQX-UHFFFAOYSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[[4-(Dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11349723
2-[2-Methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
CID 54586832
2-(2-Methyl-4-{[2-({[4-(trifluoromethyl)phenyl]amino}methyl)prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 25263389
2-[4-[[3,5-Dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10026864
2,5-Dimethyl-4-[[2-methyl-4-[(4-trifluoromethyl-phenylamino)methyl]phenyl]sulfanyl]-phenoxy-acetic acid
CID 10140359
2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
CID 10187754
2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid
CID 18448273
[2-Methyl-4-({pentyl[4'-(trifluoromethyl)-1,1'-biphenyl-3-yl]amino}sulfonyl)phenoxy]acetic acid
CID 18448278
[4-({(2-Cyclopropylethyl)[4'-(trifluoromethyl)-1,1'-biphenyl-3-yl]amino}sulfonyl)-2-methylphenoxy]acetic acid
CID 18448285
[4-({Butyl[4'-(trifluoromethyl)-1,1'-biphenyl-3-yl]amino}sulfonyl)-2-methylphenoxy]acetic acid
CID 18448307
ethyl 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetate
CID 21986354
1-(4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl)-3-(4-(trifluoromethoxy)phenylthio)-pyrazin-2(1H)-one
CID 57540632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid (CID 22504950) is 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid is CCN(CCSc1ccc(OCC(=O)O)c(C)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is YJGZSRGWHMNKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c1-3-24(16-6-4-5-15(12-16)20(21,22)23)9-10-28-17-7-8-18(14(2)11-17)27-13-19(25)26/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 413.46 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[N-ethyl-3-(trifluoromethyl)anilino]ethylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 22504950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).