1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

C119H162BBrCl4F11N5O25S5 — CID 163651138

About 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 163651138) has the molecular formula C119H162BBrCl4F11N5O25S5 and a molecular weight of 2664.46 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

• Compound Name: 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
• PubChem CID: 163651138
• Molecular Formula: C119H162BBrCl4F11N5O25S5
• Molecular Weight: 2664.46 g/mol
• Exact Mass: 2659.80
• IUPAC Name: 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
• SMILES: C.C.C.C.CC.CC1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC1(C)CC=C(c2ccc(Cl)cc2OC2(C(=O)O)CC2)CC1.CC1(C)CCC(=O)CC1.CC1(C)CCC(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(F)n3)CC2)CC1.CC1(C)CCC(c2ccc(Cl)cc2OC2(C(=O)O)CC2)CC1.NS(=O)(=O)c1cccc(F)n1.O=C(O)C1(Oc2cc(Cl)ccc2Br)CC1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H26ClFN2O4S.C18H23ClO3.C18H21ClO3.C14H25BO2.C10H8BrClO3.C9H13F3O3S.C8H5F6NO4S2.C8H14O.C5H5FN2O2S.C2H6.4CH4/c1-22(2)10-8-15(9-11-22)17-7-6-16(24)14-18(17)31-23(12-13-23)21(28)27-32(29,30)20-5-3-4-19(25)26-20;2*1-17(2)7-5-12(6-8-17)14-4-3-13(19)11-15(14)22-18(9-10-18)16(20)21;1-12(2)9-7-11(8-10-12)15-16-13(3,4)14(5,6)17-15;11-7-2-1-6(12)5-8(7)15-10(3-4-10)9(13)14;1-8(2)5-3-7(4-6-8)15-16(13,14)9(10,11)12;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-8(2)5-3-7(9)4-6-8;6-4-2-1-3-5(8-4)11(7,9)10;1-2;;;;/h3-7,14-15H,8-13H2,1-2H3,(H,27,28);3-4,11-12H,5-10H2,1-2H3,(H,20,21);3-5,11H,6-10H2,1-2H3,(H,20,21);7H,8-10H2,1-6H3;1-2,5H,3-4H2,(H,13,14);3H,4-6H2,1-2H3;1-5H;3-6H2,1-2H3;1-3H,(H2,7,9,10);1-2H3;4*1H4
• InChIKey: IMIITBGUFZEPMB-UHFFFAOYSA-N
• XLogP: 32.51
• TPSA: 448.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2664.46
LogP ≤ 5	32.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The IUPAC name of 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 163651138) is 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

What is the SMILES notation for 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The canonical SMILES for 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is C.C.C.C.CC.CC1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC1(C)CC=C(c2ccc(Cl)cc2OC2(C(=O)O)CC2)CC1.CC1(C)CCC(=O)CC1.CC1(C)CCC(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(F)n3)CC2)CC1.CC1(C)CCC(c2ccc(Cl)cc2OC2(C(=O)O)CC2)CC1.NS(=O)(=O)c1cccc(F)n1.O=C(O)C1(Oc2cc(Cl)ccc2Br)CC1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The InChIKey is IMIITBGUFZEPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O4S.C18H23ClO3.C18H21ClO3.C14H25BO2.C10H8BrClO3.C9H13F3O3S.C8H5F6NO4S2.C8H14O.C5H5FN2O2S.C2H6.4CH4/c1-22(2)10-8-15(9-11-22)17-7-6-16(24)14-18(17)31-23(12-13-23)21(28)27-32(29,30)20-5-3-4-19(25)26-20;2*1-17(2)7-5-12(6-8-17)14-4-3-13(19)11-15(14)22-18(9-10-18)16(20)21;1-12(2)9-7-11(8-10-12)15-16-13(3,4)14(5,6)17-15;11-7-2-1-6(12)5-8(7)15-10(3-4-10)9(13)14;1-8(2)5-3-7(4-6-8)15-16(13,14)9(10,11)12;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-8(2)5-3-7(9)4-6-8;6-4-2-1-3-5(8-4)11(7,9)10;1-2;;;;/h3-7,14-15H,8-13H2,1-2H3,(H,27,28);3-4,11-12H,5-10H2,1-2H3,(H,20,21);3-5,11H,6-10H2,1-2H3,(H,20,21);7H,8-10H2,1-6H3;1-2,5H,3-4H2,(H,13,14);3H,4-6H2,1-2H3;1-5H;3-6H2,1-2H3;1-3H,(H2,7,9,10);1-2H3;4*1H4.

What are the key properties of 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 2664.46 g/mol, XLogP of 32.51, 24 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-5-chlorophenoxy)cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexen-1-yl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]cyclopropane-1-carboxylic acid;1-[5-chloro-2-(4,4-dimethylcyclohexyl)phenoxy]-N-[(6-fluoro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide;4,4-dimethylcyclohexan-1-one;2-(4,4-dimethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(4,4-dimethylcyclohexen-1-yl) trifluoromethanesulfonate;ethane;6-fluoropyridine-2-sulfonamide;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 163651138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).