bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

C98H104BBr3F3N9O23 — CID 160605622

About bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 160605622) has the molecular formula C98H104BBr3F3N9O23 and a molecular weight of 2083.47 g/mol. Its IUPAC name is bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 160605622
• Molecular Formula: C98H104BBr3F3N9O23
• Molecular Weight: 2083.47 g/mol
• Exact Mass: 2079.48
• IUPAC Name: bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: BrC1CC1.Brc1cccc(OC2CC2)c1.CC1(C)OB(c2cccc(OC3CC3)c2)OC1(C)C.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1cccc(OC2CC2)c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2cccc(OC3CC3)c2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1cccc(OC2CC2)c1.Oc1cccc(Br)c1.Oc1cccc(OC2CC2)c1
• InChI: InChI=1S/C22H23N3O5.C20H19N3O5.C15H21BO3.C12H11N3O4.C9H9BrO.C9H10O2.C6H5BrO.C3H5Br.C2HF3O2/c1-3-28-22(26)20-21(30-19-6-4-5-18(13-19)29-17-11-12-17)25(24-23-20)14-15-7-9-16(27-2)10-8-15;1-26-14-7-5-13(6-8-14)12-23-19(18(20(24)25)21-22-23)28-17-4-2-3-16(11-17)27-15-9-10-15;1-14(2)15(3,4)19-16(18-14)11-6-5-7-13(10-11)17-12-8-9-12;16-12(17)10-11(14-15-13-10)19-9-3-1-2-8(6-9)18-7-4-5-7;2*10-7-2-1-3-9(6-7)11-8-4-5-8;7-5-2-1-3-6(8)4-5;4-3-1-2-3;3-2(4,5)1(6)7/h4-10,13,17H,3,11-12,14H2,1-2H3;2-8,11,15H,9-10,12H2,1H3,(H,24,25);5-7,10,12H,8-9H2,1-4H3;1-3,6-7H,4-5H2,(H,16,17)(H,13,14,15);1-3,6,8H,4-5H2;1-3,6,8,10H,4-5H2;1-4,8H;3H,1-2H2;(H,6,7)
• InChIKey: QTMVREIKZPVZGJ-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 401.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2083.47
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 160605622) is bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid is BrC1CC1.Brc1cccc(OC2CC2)c1.CC1(C)OB(c2cccc(OC3CC3)c2)OC1(C)C.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1cccc(OC2CC2)c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2cccc(OC3CC3)c2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1cccc(OC2CC2)c1.Oc1cccc(Br)c1.Oc1cccc(OC2CC2)c1.

What is the InChIKey of bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is QTMVREIKZPVZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5.C20H19N3O5.C15H21BO3.C12H11N3O4.C9H9BrO.C9H10O2.C6H5BrO.C3H5Br.C2HF3O2/c1-3-28-22(26)20-21(30-19-6-4-5-18(13-19)29-17-11-12-17)25(24-23-20)14-15-7-9-16(27-2)10-8-15;1-26-14-7-5-13(6-8-14)12-23-19(18(20(24)25)21-22-23)28-17-4-2-3-16(11-17)27-15-9-10-15;1-14(2)15(3,4)19-16(18-14)11-6-5-7-13(10-11)17-12-8-9-12;16-12(17)10-11(14-15-13-10)19-9-3-1-2-8(6-9)18-7-4-5-7;2*10-7-2-1-3-9(6-7)11-8-4-5-8;7-5-2-1-3-6(8)4-5;4-3-1-2-3;3-2(4,5)1(6)7/h4-10,13,17H,3,11-12,14H2,1-2H3;2-8,11,15H,9-10,12H2,1H3,(H,24,25);5-7,10,12H,8-9H2,1-4H3;1-3,6-7H,4-5H2,(H,16,17)(H,13,14,15);1-3,6,8H,4-5H2;1-3,6,8,10H,4-5H2;1-4,8H;3H,1-2H2;(H,6,7).

What are the key properties of bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?

bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 2083.47 g/mol, XLogP of 20.83, 29 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160605622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).