1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol

C26H23F6NO3S — CID 10280581

IUPAC1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol
SMILESOC(CN(Cc1cccc(SC(F)(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C1CC1
InChIInChI=1S/C26H23F6NO3S/c27-25(28,29)36-22-8-3-7-21(14-22)35-20-6-2-5-19(13-20)33(16-24(34)18-10-11-18)15-17-4-1-9-23(12-17)37-26(30,31)32/h1-9,12-14,18,24,34H,10-11,15-16H2
InChIKeyMLRYEGZUKQFYRB-UHFFFAOYSA-N
MW543.53 g/mol
LogP7.77
Rot. Bonds10

About 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol

1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol (PubChem CID 10280581) has the molecular formula C26H23F6NO3S and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol
PubChem CID10280581
Molecular FormulaC26H23F6NO3S
Molecular Weight543.53 g/mol
Exact Mass543.13
IUPAC Name1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol
SMILESOC(CN(Cc1cccc(SC(F)(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C1CC1
InChIInChI=1S/C26H23F6NO3S/c27-25(28,29)36-22-8-3-7-21(14-22)35-20-6-2-5-19(13-20)33(16-24(34)18-10-11-18)15-17-4-1-9-23(12-17)37-26(30,31)32/h1-9,12-14,18,24,34H,10-11,15-16H2
InChIKeyMLRYEGZUKQFYRB-UHFFFAOYSA-N
XLogP7.77
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol
CID 10311556
1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
CID 10196416
1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 20614086
3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
CID 23506007
4-[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]phenol
CID 10918359
1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol
CID 10311481
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 10304548
3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol
CID 22564321
N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 99850234
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol
CID 54531722
1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
CID 10167660

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol?
The IUPAC name of 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol (CID 10280581) is 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol.
What is the SMILES notation for 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol?
The canonical SMILES for 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol is OC(CN(Cc1cccc(SC(F)(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol?
The InChIKey is MLRYEGZUKQFYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6NO3S/c27-25(28,29)36-22-8-3-7-21(14-22)35-20-6-2-5-19(13-20)33(16-24(34)18-10-11-18)15-17-4-1-9-23(12-17)37-26(30,31)32/h1-9,12-14,18,24,34H,10-11,15-16H2.
What are the key properties of 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol?
1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol has a molecular weight of 543.53 g/mol, XLogP of 7.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol is sourced from PubChem (CID 10280581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).