2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate

C50H66F28O11 — CID 161154824

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate

2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate (PubChem CID 161154824) has the molecular formula C50H66F28O11 and a molecular weight of 1375.01 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
• PubChem CID: 161154824
• Molecular Formula: C50H66F28O11
• Molecular Weight: 1375.01 g/mol
• Exact Mass: 1374.42
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC1C(F)(F)C(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H22F12O4.C14H16F10O4.C11H14F6O.C7H14O2/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-5-8(2,3)7(25)27-6-10(15,16)9(4,13(19,20)21)28-12(26,11(6,17)18)14(22,23)24;12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h8-10,32-33H,4-7H2,1-3H3;6,26H,5H2,1-4H3;6-8,18H,1-5H2;5H2,1-4H3
• InChIKey: UPDVFUHYWXOWOZ-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.01
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate (CID 161154824) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC1C(F)(F)C(C)(C(F)(F)F)OC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate?

The InChIKey is UPDVFUHYWXOWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4.C14H16F10O4.C11H14F6O.C7H14O2/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-5-8(2,3)7(25)27-6-10(15,16)9(4,13(19,20)21)28-12(26,11(6,17)18)14(22,23)24;12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h8-10,32-33H,4-7H2,1-3H3;6,26H,5H2,1-4H3;6-8,18H,1-5H2;5H2,1-4H3.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate?

2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate has a molecular weight of 1375.01 g/mol, XLogP of 14.93, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[3,3,5,5-tetrafluoro-2-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 161154824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).