2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

C91H117BF27NO22S7 — CID 158246795

About 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 158246795) has the molecular formula C91H117BF27NO22S7 and a molecular weight of 2325.15 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
• PubChem CID: 158246795
• Molecular Formula: C91H117BF27NO22S7
• Molecular Weight: 2325.15 g/mol
• Exact Mass: 2323.58
• IUPAC Name: 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1B1OC(C)(C)C(C)(C)O1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=CCC(C(F)(F)F)CC1.Cc1sc(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCC(C(F)(F)F)CC1.O=C1CCC(C(F)(F)F)CC1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(OC1=CCC(C(F)(F)F)CC1)C(F)(F)F.O=S(=O)(OC1=CCC(C(F)(F)F)CC1)C(F)(F)F
• InChI: InChI=1S/C21H29F3O3S.C20H33BO5S.C19H25F3O3S.C8H5F6NO4S2.2C8H8F6O3S.C7H9F3O/c1-7-26-19(25)18(27-20(4,5)6)17-13(3)28-12(2)16(17)14-8-10-15(11-9-14)21(22,23)24;1-11-23-17(22)16(24-18(4,5)6)14-12(2)27-13(3)15(14)21-25-19(7,8)20(9,10)26-21;1-10-14(12-6-8-13(9-7-12)19(20,21)22)15(11(2)26-10)16(17(23)24)25-18(3,4)5;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;2*9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14;8-7(9,10)5-1-3-6(11)4-2-5/h8,15,18H,7,9-11H2,1-6H3;16H,11H2,1-10H3;6,13,16H,7-9H2,1-5H3,(H,23,24);1-5H;2*3,5H,1-2,4H2;5H,1-4H2
• InChIKey: GGFGAHZDMDPFLQ-UHFFFAOYSA-N
• XLogP: 27.36
• TPSA: 311.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2325.15
LogP ≤ 5	27.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The IUPAC name of 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 158246795) is 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

What is the SMILES notation for 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The canonical SMILES for 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1B1OC(C)(C)C(C)(C)O1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(C)c1C1=CCC(C(F)(F)F)CC1.Cc1sc(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCC(C(F)(F)F)CC1.O=C1CCC(C(F)(F)F)CC1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(OC1=CCC(C(F)(F)F)CC1)C(F)(F)F.O=S(=O)(OC1=CCC(C(F)(F)F)CC1)C(F)(F)F.

What is the InChIKey of 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The InChIKey is GGFGAHZDMDPFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O3S.C20H33BO5S.C19H25F3O3S.C8H5F6NO4S2.2C8H8F6O3S.C7H9F3O/c1-7-26-19(25)18(27-20(4,5)6)17-13(3)28-12(2)16(17)14-8-10-15(11-9-14)21(22,23)24;1-11-23-17(22)16(24-18(4,5)6)14-12(2)27-13(3)15(14)21-25-19(7,8)20(9,10)26-21;1-10-14(12-6-8-13(9-7-12)19(20,21)22)15(11(2)26-10)16(17(23)24)25-18(3,4)5;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;2*9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14;8-7(9,10)5-1-3-6(11)4-2-5/h8,15,18H,7,9-11H2,1-6H3;16H,11H2,1-10H3;6,13,16H,7-9H2,1-5H3,(H,23,24);1-5H;2*3,5H,1-2,4H2;5H,1-4H2.

What are the key properties of 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 2325.15 g/mol, XLogP of 27.36, 21 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;4-(trifluoromethyl)cyclohexan-1-one;bis([4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate);1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 158246795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).