(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate

C36H37F19O4 — CID 90902845

IUPAC(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCC1C2CC(C(=O)OC3CC4CC3C3(F)C(F)(F)C(F)(F)C(F)(F)C43F)C(C2)C1C.CCC(C)(C(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F)C(F)(F)F
InChIInChI=1S/C20H22F8O2.C16H15F11O2/c1-7-8(2)11-3-9(7)4-12(11)15(29)30-14-6-10-5-13(14)17(22)16(10,21)18(23,24)20(27,28)19(17,25)26;1-3-10(2,16(25,26)27)9(28)29-8-5-6-4-7(8)12(18)11(6,17)13(19,20)15(23,24)14(12,21)22/h7-14H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3
InChIKeyOWGCJNCHJONCRY-UHFFFAOYSA-N
MW894.65 g/mol
LogP10.45
Rot. Bonds5

About (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate

(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 90902845) has the molecular formula C36H37F19O4 and a molecular weight of 894.65 g/mol. Its IUPAC name is (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID90902845
Molecular FormulaC36H37F19O4
Molecular Weight894.65 g/mol
Exact Mass894.24
IUPAC Name(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCC1C2CC(C(=O)OC3CC4CC3C3(F)C(F)(F)C(F)(F)C(F)(F)C43F)C(C2)C1C.CCC(C)(C(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F)C(F)(F)F
InChIInChI=1S/C20H22F8O2.C16H15F11O2/c1-7-8(2)11-3-9(7)4-12(11)15(29)30-14-6-10-5-13(14)17(22)16(10,21)18(23,24)20(27,28)19(17,25)26;1-3-10(2,16(25,26)27)9(28)29-8-5-6-4-7(8)12(18)11(6,17)13(19,20)15(23,24)14(12,21)22/h7-14H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3
InChIKeyOWGCJNCHJONCRY-UHFFFAOYSA-N
XLogP10.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.65
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Related Compounds

2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 91393952
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 90723379
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 161064225
2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 89254742
2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 88981350
tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 91081182
butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162026205

Frequently Asked Questions

What is the IUPAC name of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 90902845) is (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate is CC1C2CC(C(=O)OC3CC4CC3C3(F)C(F)(F)C(F)(F)C(F)(F)C43F)C(C2)C1C.CCC(C)(C(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F)C(F)(F)F.
What is the InChIKey of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is OWGCJNCHJONCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F8O2.C16H15F11O2/c1-7-8(2)11-3-9(7)4-12(11)15(29)30-14-6-10-5-13(14)17(22)16(10,21)18(23,24)20(27,28)19(17,25)26;1-3-10(2,16(25,26)27)9(28)29-8-5-6-4-7(8)12(18)11(6,17)13(19,20)15(23,24)14(12,21)22/h7-14H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3.
What are the key properties of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate?
(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 894.65 g/mol, XLogP of 10.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 90902845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).