3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol

C21H22F6O4 — CID 126486228

IUPAC3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
SMILESCC(C)(c1ccc(O)c(C(C)(O)C(F)(F)F)c1)c1cccc(O)c1C(C)(O)C(F)(F)F
InChIInChI=1S/C21H22F6O4/c1-17(2,11-8-9-14(28)13(10-11)18(3,30)20(22,23)24)12-6-5-7-15(29)16(12)19(4,31)21(25,26)27/h5-10,28-31H,1-4H3
InChIKeyHDXFFNJEFJUJIH-UHFFFAOYSA-N
MW452.39 g/mol
LogP4.96
Rot. Bonds4

About 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol

3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol (PubChem CID 126486228) has the molecular formula C21H22F6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol.

Molecular Properties

Compound Name3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
PubChem CID126486228
Molecular FormulaC21H22F6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
SMILESCC(C)(c1ccc(O)c(C(C)(O)C(F)(F)F)c1)c1cccc(O)c1C(C)(O)C(F)(F)F
InChIInChI=1S/C21H22F6O4/c1-17(2,11-8-9-14(28)13(10-11)18(3,30)20(22,23)24)12-6-5-7-15(29)16(12)19(4,31)21(25,26)27/h5-10,28-31H,1-4H3
InChIKeyHDXFFNJEFJUJIH-UHFFFAOYSA-N
XLogP4.96
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol with MolForge

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Related Compounds

4-[2-[4-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
CID 126486207
4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
CID 126486218
4-[1-(4-hydroxyphenyl)-1-phenylethyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
CID 126486197
4-tert-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
CID 142766512
2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol
CID 126486236
4-[2-(3-hydroxyphenyl)propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2H-inden-5-ol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2H-inden-5-ol;5-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;3-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,3-trimethyl-2H-inden-5-ol;3-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,3-trimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2H-inden-5-ol;3-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,3-trimethyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2H-inden-5-ol
CID 158126552
4-tert-butyl-2-(trifluoromethyl)phenol
CID 12652102
2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol
CID 150513820
2-tert-butyl-4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenol
CID 143986537
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
4-tert-butyl-2-(2-hydroxypropan-2-yl)phenol
CID 70581973
2-(2,3-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
CID 58543603

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The IUPAC name of 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol (CID 126486228) is 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol.
What is the SMILES notation for 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The canonical SMILES for 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol is CC(C)(c1ccc(O)c(C(C)(O)C(F)(F)F)c1)c1cccc(O)c1C(C)(O)C(F)(F)F.
What is the InChIKey of 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The InChIKey is HDXFFNJEFJUJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6O4/c1-17(2,11-8-9-14(28)13(10-11)18(3,30)20(22,23)24)12-6-5-7-15(29)16(12)19(4,31)21(25,26)27/h5-10,28-31H,1-4H3.
What are the key properties of 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol has a molecular weight of 452.39 g/mol, XLogP of 4.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol is sourced from PubChem (CID 126486228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).