2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol

C16H20F12O5 — CID 170290010

IUPAC2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol
SMILESOCC(CO)COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H20F12O5/c17-13(18,19)11(31,14(20,21)22)8-1-9(12(32,15(23,24)25)16(26,27)28)3-10(2-8)33-6-7(4-29)5-30/h7-10,29-32H,1-6H2
InChIKeyADRXLNOLPORFQW-UHFFFAOYSA-N
MW520.31 g/mol
LogP3.10
Rot. Bonds7

About 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol

2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol (PubChem CID 170290010) has the molecular formula C16H20F12O5 and a molecular weight of 520.31 g/mol. Its IUPAC name is 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol
PubChem CID170290010
Molecular FormulaC16H20F12O5
Molecular Weight520.31 g/mol
Exact Mass520.11
IUPAC Name2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol
SMILESOCC(CO)COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H20F12O5/c17-13(18,19)11(31,14(20,21)22)8-1-9(12(32,15(23,24)25)16(26,27)28)3-10(2-8)33-6-7(4-29)5-30/h7-10,29-32H,1-6H2
InChIKeyADRXLNOLPORFQW-UHFFFAOYSA-N
XLogP3.10
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol with MolForge

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Related Compounds

2-[3-Butan-2-yloxy-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23597946
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutan-2-yloxy)cyclohexyl]propan-2-ol
CID 57777049
2-[3-Butan-2-yloxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57777052
2-[2-[3-[2-(2-Butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol
CID 57806691
1,1,1-Trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
CID 58205868
2-[3-(1-Ethoxyethoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58388546
3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol
CID 58388552
[3,5-Bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate
CID 58436068
3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol
CID 58720460
2-[3-(1-Ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58720464
3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-yl)cyclohexane-1-ol
CID 58720467
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
CID 58776745

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol?
The IUPAC name of 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol (CID 170290010) is 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol.
What is the SMILES notation for 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol?
The canonical SMILES for 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol is OCC(CO)COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol?
The InChIKey is ADRXLNOLPORFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F12O5/c17-13(18,19)11(31,14(20,21)22)8-1-9(12(32,15(23,24)25)16(26,27)28)3-10(2-8)33-6-7(4-29)5-30/h7-10,29-32H,1-6H2.
What are the key properties of 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol?
2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol has a molecular weight of 520.31 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]propane-1,3-diol is sourced from PubChem (CID 170290010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).