[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate

C109H202F18N4O26S4 — CID 157218383

About [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate

[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 157218383) has the molecular formula C109H202F18N4O26S4 and a molecular weight of 2455.05 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate
• PubChem CID: 157218383
• Molecular Formula: C109H202F18N4O26S4
• Molecular Weight: 2455.05 g/mol
• Exact Mass: 2453.32
• IUPAC Name: [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.CC1C2CC(C(=O)NS(=O)(=O)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)NS(=O)(=O)C1CCCCC1.CCC(C)(C)C(=O)NS(C)(=O)=O.CCC(C)(C)C(=O)OC(C)(c1ccc(C(C)(O)C(F)(F)F)cc1)C(F)(F)F.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C(C)C.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CC2CCC1C2.CCC(C)(C)C(=O)OCCOC(=O)CC(C)=O
• InChI: InChI=1S/C18H22F6O3.C18H29F3O3.C14H25F3O3.C12H23NO3S.C12H20O5.C11H16F3NO3S.C7H12F3NO3S.C7H15NO3S.10CH4/c1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;1-5-16(2,3)15(22)24-14(10-17(4,23)18(19,20)21)13-9-11-6-7-12(13)8-11;1-7-12(4,5)11(18)20-10(9(2)3)8-13(6,19)14(15,16)17;1-4-12(2,3)11(14)13-17(15,16)10-8-6-5-7-9-10;1-5-12(3,4)11(15)17-7-6-16-10(14)8-9(2)13;1-5-6(2)8-3-7(5)4-9(8)10(16)15-19(17,18)11(12,13)14;1-4-6(2,3)5(12)11-15(13,14)7(8,9)10;1-5-7(2,3)6(9)8-12(4,10)11;;;;;;;;;;/h7-10,26H,6H2,1-5H3;11-14,23H,5-10H2,1-4H3;9-10,19H,7-8H2,1-6H3;10H,4-9H2,1-3H3,(H,13,14);5-8H2,1-4H3;5-9H,3-4H2,1-2H3,(H,15,16);4H2,1-3H3,(H,11,12);5H2,1-4H3,(H,8,9);10*1H4
• InChIKey: ASRNAFXVDFPVQO-UHFFFAOYSA-N
• XLogP: 27.20
• TPSA: 462.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2455.05
LogP ≤ 5	27.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate?

The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate (CID 157218383) is [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CC1C2CC(C(=O)NS(=O)(=O)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)NS(=O)(=O)C1CCCCC1.CCC(C)(C)C(=O)NS(C)(=O)=O.CCC(C)(C)C(=O)OC(C)(c1ccc(C(C)(O)C(F)(F)F)cc1)C(F)(F)F.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C(C)C.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CC2CCC1C2.CCC(C)(C)C(=O)OCCOC(=O)CC(C)=O.

What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate?

The InChIKey is ASRNAFXVDFPVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O3.C18H29F3O3.C14H25F3O3.C12H23NO3S.C12H20O5.C11H16F3NO3S.C7H12F3NO3S.C7H15NO3S.10CH4/c1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;1-5-16(2,3)15(22)24-14(10-17(4,23)18(19,20)21)13-9-11-6-7-12(13)8-11;1-7-12(4,5)11(18)20-10(9(2)3)8-13(6,19)14(15,16)17;1-4-12(2,3)11(14)13-17(15,16)10-8-6-5-7-9-10;1-5-12(3,4)11(15)17-7-6-16-10(14)8-9(2)13;1-5-6(2)8-3-7(5)4-9(8)10(16)15-19(17,18)11(12,13)14;1-4-6(2,3)5(12)11-15(13,14)7(8,9)10;1-5-7(2,3)6(9)8-12(4,10)11;;;;;;;;;;/h7-10,26H,6H2,1-5H3;11-14,23H,5-10H2,1-4H3;9-10,19H,7-8H2,1-6H3;10H,4-9H2,1-3H3,(H,13,14);5-8H2,1-4H3;5-9H,3-4H2,1-2H3,(H,15,16);4H2,1-3H3,(H,11,12);5H2,1-4H3,(H,8,9);10*1H4.

What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate?

[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 2455.05 g/mol, XLogP of 27.20, 36 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;methane;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 157218383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).