2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C16H8F18O3 — CID 167218419

IUPAC2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H8F18O3/c1-4-2-3-5(8(35,11(17,18)19)12(20,21)22)7(10(37,15(29,30)31)16(32,33)34)6(4)9(36,13(23,24)25)14(26,27)28/h2-3,35-37H,1H3
InChIKeyPYEMCJHLBSVSOZ-UHFFFAOYSA-N
MW590.20 g/mol
LogP5.93
Rot. Bonds3

About 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 167218419) has the molecular formula C16H8F18O3 and a molecular weight of 590.20 g/mol. Its IUPAC name is 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID167218419
Molecular FormulaC16H8F18O3
Molecular Weight590.20 g/mol
Exact Mass590.02
IUPAC Name2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H8F18O3/c1-4-2-3-5(8(35,11(17,18)19)12(20,21)22)7(10(37,15(29,30)31)16(32,33)34)6(4)9(36,13(23,24)25)14(26,27)28/h2-3,35-37H,1H3
InChIKeyPYEMCJHLBSVSOZ-UHFFFAOYSA-N
XLogP5.93
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.20
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 167218419) is 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is PYEMCJHLBSVSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F18O3/c1-4-2-3-5(8(35,11(17,18)19)12(20,21)22)7(10(37,15(29,30)31)16(32,33)34)6(4)9(36,13(23,24)25)14(26,27)28/h2-3,35-37H,1H3.
What are the key properties of 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 590.20 g/mol, XLogP of 5.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 167218419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).