(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol

C25H19F10NO2S — CID 54531722

IUPAC(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol
SMILESO[C@H](CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(OCc2cccc(SC(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C25H19F10NO2S/c26-21-10-17(23(27,28)29)8-7-16(21)12-36(13-22(37)24(30,31)32)18-4-2-5-19(11-18)38-14-15-3-1-6-20(9-15)39-25(33,34)35/h1-11,22,37H,12-14H2/t22-/m1/s1
InChIKeyYXAHUOYKALTYIQ-JOCHJYFZSA-N
MW587.48 g/mol
LogP7.97
Rot. Bonds9

About (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol (PubChem CID 54531722) has the molecular formula C25H19F10NO2S and a molecular weight of 587.48 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol
PubChem CID54531722
Molecular FormulaC25H19F10NO2S
Molecular Weight587.48 g/mol
Exact Mass587.10
IUPAC Name(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol
SMILESO[C@H](CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(OCc2cccc(SC(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C25H19F10NO2S/c26-21-10-17(23(27,28)29)8-7-16(21)12-36(13-22(37)24(30,31)32)18-4-2-5-19(11-18)38-14-15-3-1-6-20(9-15)39-25(33,34)35/h1-11,22,37H,12-14H2/t22-/m1/s1
InChIKeyYXAHUOYKALTYIQ-JOCHJYFZSA-N
XLogP7.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.48
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol
CID 142270073
(2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 54370963
(2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10458682
1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
CID 10196416
1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol
CID 22564240
3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 22038611
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol
CID 10281937
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
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol
CID 58716443
1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24886546
3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10186000
3-[N-(cyclohexylmethyl)-3-[(3-fluorophenyl)methoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 67077455

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol (CID 54531722) is (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol is O[C@H](CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(OCc2cccc(SC(F)(F)F)c2)c1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol?
The InChIKey is YXAHUOYKALTYIQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F10NO2S/c26-21-10-17(23(27,28)29)8-7-16(21)12-36(13-22(37)24(30,31)32)18-4-2-5-19(11-18)38-14-15-3-1-6-20(9-15)39-25(33,34)35/h1-11,22,37H,12-14H2/t22-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol has a molecular weight of 587.48 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol is sourced from PubChem (CID 54531722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).