3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C96H151F27O12 — CID 159871355

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159871355) has the molecular formula C96H151F27O12 and a molecular weight of 2010.20 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 159871355
• Molecular Formula: C96H151F27O12
• Molecular Weight: 2010.20 g/mol
• Exact Mass: 2009.08
• IUPAC Name: 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(O)(CC1CC2CCC1C2)C(F)(F)F.CC1C2CC(C1C)C(C(=O)OC(C)C(F)(F)F)(C(F)(F)F)C2.CC1C2CC(C1C)C(C(=O)OCC(F)(F)F)(C(F)(F)F)C2.CC1C2CC(C1C)C(C(F)(F)F)C2.CC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CC1OC(C)(C)OC1C.CCC(C)(C)C(=O)OC.CCC(C)C(F)(F)F.CCCC.COC(=O)C1(C(F)(F)F)CC2CC1C(C)C2C
• InChI: InChI=1S/C14H18F6O2.C13H16F6O2.C13H21F3O.C12H17F3O2.C11H17F3O.C10H15F3.2C7H14O2.C5H9F3.C4H10/c1-6-7(2)10-4-9(6)5-12(10,14(18,19)20)11(21)22-8(3)13(15,16)17;1-6-7(2)9-3-8(6)4-11(9,13(17,18)19)10(20)21-5-12(14,15)16;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-6-7(2)9-4-8(6)5-11(9,10(16)17-3)12(13,14)15;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-5-6(2)8-3-7(5)4-9(8)10(11,12)13;1-5-6(2)9-7(3,4)8-5;1-5-7(2,3)6(8)9-4;1-3-4(2)5(6,7)8;1-3-4-2/h6-10H,4-5H2,1-3H3;6-9H,3-5H2,1-2H3;7-11,17H,4-6H2,1-3H3;6-9H,4-5H2,1-3H3;7-9,15H,2-6H2,1H3;5-9H,3-4H2,1-2H3;5-6H,1-4H3;5H2,1-4H3;4H,3H2,1-2H3;3-4H2,1-2H3
• InChIKey: NSJRILSVLIZAFO-UHFFFAOYSA-N
• XLogP: 29.08
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.20
LogP ≤ 5	29.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 159871355) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC(O)(CC1CC2CCC1C2)C(F)(F)F.CC1C2CC(C1C)C(C(=O)OC(C)C(F)(F)F)(C(F)(F)F)C2.CC1C2CC(C1C)C(C(=O)OCC(F)(F)F)(C(F)(F)F)C2.CC1C2CC(C1C)C(C(F)(F)F)C2.CC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CC1OC(C)(C)OC1C.CCC(C)(C)C(=O)OC.CCC(C)C(F)(F)F.CCCC.COC(=O)C1(C(F)(F)F)CC2CC1C(C)C2C.

What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NSJRILSVLIZAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O2.C13H16F6O2.C13H21F3O.C12H17F3O2.C11H17F3O.C10H15F3.2C7H14O2.C5H9F3.C4H10/c1-6-7(2)10-4-9(6)5-12(10,14(18,19)20)11(21)22-8(3)13(15,16)17;1-6-7(2)9-3-8(6)4-11(9,13(17,18)19)10(20)21-5-12(14,15)16;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-6-7(2)9-4-8(6)5-11(9,10(16)17-3)12(13,14)15;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-5-6(2)8-3-7(5)4-9(8)10(11,12)13;1-5-6(2)9-7(3,4)8-5;1-5-7(2,3)6(8)9-4;1-3-4(2)5(6,7)8;1-3-4-2/h6-10H,4-5H2,1-3H3;6-9H,3-5H2,1-2H3;7-11,17H,4-6H2,1-3H3;6-9H,4-5H2,1-3H3;7-9,15H,2-6H2,1H3;5-9H,3-4H2,1-2H3;5-6H,1-4H3;5H2,1-4H3;4H,3H2,1-2H3;3-4H2,1-2H3.

What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 2010.20 g/mol, XLogP of 29.08, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159871355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).