[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2,2-dimethylbutanoate;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;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

C74H119F12NO17S — CID 157233745

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-(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-(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 157233745) has the molecular formula C74H119F12NO17S and a molecular weight of 1554.80 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-(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-(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: 157233745
• Molecular Formula: C74H119F12NO17S
• Molecular Weight: 1554.80 g/mol
• Exact Mass: 1553.80
• 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-(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: CCC(C)(C)C(=O)NS(=O)(=O)C1CCCCC1.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/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/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
• InChIKey: AUJYRMUJWXOWDO-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 272.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.80
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-(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-(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 157233745) 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-(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-(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-(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 CCC(C)(C)C(=O)NS(=O)(=O)C1CCCCC1.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-(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 AUJYRMUJWXOWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O3.C18H29F3O3.C14H25F3O3.C12H23NO3S.C12H20O5/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/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.

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-(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-(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 1554.80 g/mol, XLogP of 17.07, 28 rotatable bonds, 4 hydrogen bond donors, and 17 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-(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 157233745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).