2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C17H20F12O2 — CID 21063613

IUPAC2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1C(CC)C2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F12O2/c1-3-6-7(4-2)9-5-8(6)10(12(30,14(18,19)20)15(21,22)23)11(9)13(31,16(24,25)26)17(27,28)29/h6-11,30-31H,3-5H2,1-2H3
InChIKeyQJGJTVRWBFUFSD-UHFFFAOYSA-N
MW484.32 g/mol
LogP5.63
Rot. Bonds4

About 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 21063613) has the molecular formula C17H20F12O2 and a molecular weight of 484.32 g/mol. Its IUPAC name is 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID21063613
Molecular FormulaC17H20F12O2
Molecular Weight484.32 g/mol
Exact Mass484.13
IUPAC Name2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1C(CC)C2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F12O2/c1-3-6-7(4-2)9-5-8(6)10(12(30,14(18,19)20)15(21,22)23)11(9)13(31,16(24,25)26)17(27,28)29/h6-11,30-31H,3-5H2,1-2H3
InChIKeyQJGJTVRWBFUFSD-UHFFFAOYSA-N
XLogP5.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-(Bicyclo[2.2.1]heptane-2-yl)-1,1-bis(trifluoromethyl)ethanol
CID 18439564
2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20593684
3-(2-Bicyclo[2.2.1]heptanylmethyl)-2,2,4,4-tetrafluoropentan-3-ol
CID 20734465
1,1,1,3,3,3-Hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20743871
1,1,1,3,3,3-Hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20743872
1,1,1,3,3,3-Hexafluoro-2-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20743873
1,1,1,3,3,3-Hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20743874
1,1,1,3,3,3-Hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 20756242
2-[(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20756279
2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;yttrium
CID 20759706
Carbanide;2-[(3-ethyl-5-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;yttrium
CID 20759721
1,1,1,3,3,3-Hexafluoro-2-[(6-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 20764961

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 21063613) is 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC1C(CC)C2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is QJGJTVRWBFUFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F12O2/c1-3-6-7(4-2)9-5-8(6)10(12(30,14(18,19)20)15(21,22)23)11(9)13(31,16(24,25)26)17(27,28)29/h6-11,30-31H,3-5H2,1-2H3.
What are the key properties of 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 484.32 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 21063613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).