2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol

C29H21Cl2F6NO2S — CID 22564311

IUPAC2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESOC(CN(Cc1ccccc1SC(F)(F)F)c1cccc(Oc2cccc(Cl)c2Cl)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H21Cl2F6NO2S/c30-23-12-6-13-25(27(23)31)40-20-9-5-8-19(15-20)38(16-18-7-1-4-14-26(18)41-29(35,36)37)17-24(39)21-10-2-3-11-22(21)28(32,33)34/h1-15,24,39H,16-17H2
InChIKeyQMCWHUZEQSTCDF-UHFFFAOYSA-N
MW632.45 g/mol
LogP10.16
Rot. Bonds9

About 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol

2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 22564311) has the molecular formula C29H21Cl2F6NO2S and a molecular weight of 632.45 g/mol. Its IUPAC name is 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol
PubChem CID22564311
Molecular FormulaC29H21Cl2F6NO2S
Molecular Weight632.45 g/mol
Exact Mass631.06
IUPAC Name2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESOC(CN(Cc1ccccc1SC(F)(F)F)c1cccc(Oc2cccc(Cl)c2Cl)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H21Cl2F6NO2S/c30-23-12-6-13-25(27(23)31)40-20-9-5-8-19(15-20)38(16-18-7-1-4-14-26(18)41-29(35,36)37)17-24(39)21-10-2-3-11-22(21)28(32,33)34/h1-15,24,39H,16-17H2
InChIKeyQMCWHUZEQSTCDF-UHFFFAOYSA-N
XLogP10.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.45
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol with MolForge

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Related Compounds

(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 11556350
1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol
CID 10311481
3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10281561
(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10120801
3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 22038611
(2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol
CID 123711332
3-[3-(2,3-dichlorophenoxy)-N-[[1-(trifluoromethoxy)cyclohexyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 22282178
N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
CID 22564262
2-(2,6-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 63411008
1,2-dichloro-3-(3-chlorophenoxy)benzene
CID 72941852
2-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-2-[3-(trifluoromethyl)phenyl]ethanol
CID 87973063
(2R)-3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10168550

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol (CID 22564311) is 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol is OC(CN(Cc1ccccc1SC(F)(F)F)c1cccc(Oc2cccc(Cl)c2Cl)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol?
The InChIKey is QMCWHUZEQSTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F6NO2S/c30-23-12-6-13-25(27(23)31)40-20-9-5-8-19(15-20)38(16-18-7-1-4-14-26(18)41-29(35,36)37)17-24(39)21-10-2-3-11-22(21)28(32,33)34/h1-15,24,39H,16-17H2.
What are the key properties of 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol?
2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 632.45 g/mol, XLogP of 10.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 22564311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).