1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol

C24H17F10NO2S — CID 142270073

IUPAC1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol
SMILESOC(CN(Cc1cc(C(F)(F)F)ccc1F)c1ccc(Oc2cccc(SC(F)(F)F)c2)cc1)C(F)(F)F
InChIInChI=1S/C24H17F10NO2S/c25-20-9-4-15(22(26,27)28)10-14(20)12-35(13-21(36)23(29,30)31)16-5-7-17(8-6-16)37-18-2-1-3-19(11-18)38-24(32,33)34/h1-11,21,36H,12-13H2
InChIKeyFCEMGJIJTRJAIE-UHFFFAOYSA-N
MW573.45 g/mol
LogP8.18
Rot. Bonds8

About 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol (PubChem CID 142270073) has the molecular formula C24H17F10NO2S and a molecular weight of 573.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol
PubChem CID142270073
Molecular FormulaC24H17F10NO2S
Molecular Weight573.45 g/mol
Exact Mass573.08
IUPAC Name1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol
SMILESOC(CN(Cc1cc(C(F)(F)F)ccc1F)c1ccc(Oc2cccc(SC(F)(F)F)c2)cc1)C(F)(F)F
InChIInChI=1S/C24H17F10NO2S/c25-20-9-4-15(22(26,27)28)10-14(20)12-35(13-21(36)23(29,30)31)16-5-7-17(8-6-16)37-18-2-1-3-19(11-18)38-24(32,33)34/h1-11,21,36H,12-13H2
InChIKeyFCEMGJIJTRJAIE-UHFFFAOYSA-N
XLogP8.18
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol (CID 142270073) is 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol is OC(CN(Cc1cc(C(F)(F)F)ccc1F)c1ccc(Oc2cccc(SC(F)(F)F)c2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol?
The InChIKey is FCEMGJIJTRJAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F10NO2S/c25-20-9-4-15(22(26,27)28)10-14(20)12-35(13-21(36)23(29,30)31)16-5-7-17(8-6-16)37-18-2-1-3-19(11-18)38-24(32,33)34/h1-11,21,36H,12-13H2.
What are the key properties of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol?
1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol has a molecular weight of 573.45 g/mol, XLogP of 8.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 142270073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).