2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol

C21H10F18O2 — CID 130251324

IUPAC2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol
SMILESOc1ccc(Cc2ccc(O)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)cc1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H10F18O2/c22-16(23,24)14(17(25,26)27,18(28,29)30)10-6-8(1-3-12(10)40)5-9-2-4-13(41)11(7-9)15(19(31,32)33,20(34,35)36)21(37,38)39/h1-4,6-7,40-41H,5H2
InChIKeyUXFUEIOZIJWTIE-UHFFFAOYSA-N
MW636.27 g/mol
LogP8.54
Rot. Bonds4

About 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol

2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol (PubChem CID 130251324) has the molecular formula C21H10F18O2 and a molecular weight of 636.27 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol
PubChem CID130251324
Molecular FormulaC21H10F18O2
Molecular Weight636.27 g/mol
Exact Mass636.04
IUPAC Name2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol
SMILESOc1ccc(Cc2ccc(O)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)cc1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H10F18O2/c22-16(23,24)14(17(25,26)27,18(28,29)30)10-6-8(1-3-12(10)40)5-9-2-4-13(41)11(7-9)15(19(31,32)33,20(34,35)36)21(37,38)39/h1-4,6-7,40-41H,5H2
InChIKeyUXFUEIOZIJWTIE-UHFFFAOYSA-N
XLogP8.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.27
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol (CID 130251324) is 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol is Oc1ccc(Cc2ccc(O)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)cc1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol?
The InChIKey is UXFUEIOZIJWTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F18O2/c22-16(23,24)14(17(25,26)27,18(28,29)30)10-6-8(1-3-12(10)40)5-9-2-4-13(41)11(7-9)15(19(31,32)33,20(34,35)36)21(37,38)39/h1-4,6-7,40-41H,5H2.
What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol?
2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol has a molecular weight of 636.27 g/mol, XLogP of 8.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-[[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-hydroxyphenyl]methyl]phenol is sourced from PubChem (CID 130251324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).