1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol

C23H20F12O2 — CID 121441136

IUPAC1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol
SMILESCc1cc(Cc2cc(C)c(C)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc(C(O)(C(F)(F)F)C(F)(F)F)c1C
InChIInChI=1S/C23H20F12O2/c1-10-5-14(8-16(12(10)3)18(36,20(24,25)26)21(27,28)29)7-15-6-11(2)13(4)17(9-15)19(37,22(30,31)32)23(33,34)35/h5-6,8-9,36-37H,7H2,1-4H3
InChIKeyZWQAOTTUPSIXEM-UHFFFAOYSA-N
MW556.39 g/mol
LogP7.14
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol (PubChem CID 121441136) has the molecular formula C23H20F12O2 and a molecular weight of 556.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol
PubChem CID121441136
Molecular FormulaC23H20F12O2
Molecular Weight556.39 g/mol
Exact Mass556.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol
SMILESCc1cc(Cc2cc(C)c(C)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc(C(O)(C(F)(F)F)C(F)(F)F)c1C
InChIInChI=1S/C23H20F12O2/c1-10-5-14(8-16(12(10)3)18(36,20(24,25)26)21(27,28)29)7-15-6-11(2)13(4)17(9-15)19(37,22(30,31)32)23(33,34)35/h5-6,8-9,36-37H,7H2,1-4H3
InChIKeyZWQAOTTUPSIXEM-UHFFFAOYSA-N
XLogP7.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol (CID 121441136) is 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol is Cc1cc(Cc2cc(C)c(C)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc(C(O)(C(F)(F)F)C(F)(F)F)c1C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol?
The InChIKey is ZWQAOTTUPSIXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F12O2/c1-10-5-14(8-16(12(10)3)18(36,20(24,25)26)21(27,28)29)7-15-6-11(2)13(4)17(9-15)19(37,22(30,31)32)23(33,34)35/h5-6,8-9,36-37H,7H2,1-4H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol has a molecular weight of 556.39 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol is sourced from PubChem (CID 121441136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).