1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate

C52H92F12O4 — CID 161402790

IUPAC1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
SMILESC.C.C.C.C.C.CC(C)C.CC(C)C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.CC(C)C1CC2CC(CC(OCC(=O)OC3(C)C4CC5CC6CC3CC56C4)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C28H38F6O3.C14H20F6O.C4H10.6CH4/c1-14(2)21-5-15-4-16(22(21)6-15)10-26(27(29,30)31,28(32,33)34)36-13-23(35)37-24(3)19-8-17-7-18-9-20(24)12-25(17,18)11-19;1-7(2)10-4-8-3-9(11(10)5-8)6-12(21,13(15,16)17)14(18,19)20;1-4(2)3;;;;;;/h14-22H,4-13H2,1-3H3;7-11,21H,3-6H2,1-2H3;4H,1-3H3;6*1H4
InChIKeyVULKHAOVPHAOEF-UHFFFAOYSA-N
MW1009.28 g/mol
LogP17.36
Rot. Bonds10

About 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate

1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate (PubChem CID 161402790) has the molecular formula C52H92F12O4 and a molecular weight of 1009.28 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
PubChem CID161402790
Molecular FormulaC52H92F12O4
Molecular Weight1009.28 g/mol
Exact Mass1008.68
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
SMILESC.C.C.C.C.C.CC(C)C.CC(C)C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.CC(C)C1CC2CC(CC(OCC(=O)OC3(C)C4CC5CC6CC3CC56C4)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C28H38F6O3.C14H20F6O.C4H10.6CH4/c1-14(2)21-5-15-4-16(22(21)6-15)10-26(27(29,30)31,28(32,33)34)36-13-23(35)37-24(3)19-8-17-7-18-9-20(24)12-25(17,18)11-19;1-7(2)10-4-8-3-9(11(10)5-8)6-12(21,13(15,16)17)14(18,19)20;1-4(2)3;;;;;;/h14-22H,4-13H2,1-3H3;7-11,21H,3-6H2,1-2H3;4H,1-3H3;6*1H4
InChIKeyVULKHAOVPHAOEF-UHFFFAOYSA-N
XLogP17.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.28
LogP ≤ 517.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate (CID 161402790) is 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate is C.C.C.C.C.C.CC(C)C.CC(C)C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.CC(C)C1CC2CC(CC(OCC(=O)OC3(C)C4CC5CC6CC3CC56C4)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?
The InChIKey is VULKHAOVPHAOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6O3.C14H20F6O.C4H10.6CH4/c1-14(2)21-5-15-4-16(22(21)6-15)10-26(27(29,30)31,28(32,33)34)36-13-23(35)37-24(3)19-8-17-7-18-9-20(24)12-25(17,18)11-19;1-7(2)10-4-8-3-9(11(10)5-8)6-12(21,13(15,16)17)14(18,19)20;1-4(2)3;;;;;;/h14-22H,4-13H2,1-3H3;7-11,21H,3-6H2,1-2H3;4H,1-3H3;6*1H4.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?
1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate has a molecular weight of 1009.28 g/mol, XLogP of 17.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate is sourced from PubChem (CID 161402790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).