1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C108H119B4Br4F6IN8O20S — CID 158126009

About 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158126009) has the molecular formula C108H119B4Br4F6IN8O20S and a molecular weight of 2485.00 g/mol. Its IUPAC name is 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158126009
• Molecular Formula: C108H119B4Br4F6IN8O20S
• Molecular Weight: 2485.00 g/mol
• Exact Mass: 2480.43
• IUPAC Name: 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3ncco3)c2F)OC1(C)C.CC1(C)OB(c2cccc(-c3ncco3)c2F)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(C)CN.COC(C)CNC(=O)c1cccc(Br)c1F.Fc1c(Br)cccc1-c1ncco1.Fc1ccccc1Br.O=C(O)c1cccc(Br)c1F
• InChI: InChI=1S/C29H24IN3O4S.2C15H17BFNO3.C12H24B2O4.C11H13BrFNO2.C9H5BrFNO.C7H4BrFO2.C6H4BrF.C4H11NO/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-14(2)15(3,4)21-16(20-14)11-7-5-6-10(12(11)17)13-18-8-9-19-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(16-2)6-14-11(15)8-4-3-5-9(12)10(8)13;10-7-3-1-2-6(8(7)11)9-12-4-5-13-9;8-5-3-1-2-4(6(5)9)7(10)11;7-5-3-1-2-4-6(5)8;1-4(3-5)6-2/h2-18H,19-20H2,1H3;2*5-9H,1-4H3;1-8H3;3-5,7H,6H2,1-2H3,(H,14,15);1-5H;1-3H,(H,10,11);1-4H;4H,3,5H2,1-2H3
• InChIKey: FSEJSZGXARGEQR-UHFFFAOYSA-N
• XLogP: 24.13
• TPSA: 344.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2485.00
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158126009) is 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3ncco3)c2F)OC1(C)C.CC1(C)OB(c2cccc(-c3ncco3)c2F)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(C)CN.COC(C)CNC(=O)c1cccc(Br)c1F.Fc1c(Br)cccc1-c1ncco1.Fc1ccccc1Br.O=C(O)c1cccc(Br)c1F.

What is the InChIKey of 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FSEJSZGXARGEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O4S.2C15H17BFNO3.C12H24B2O4.C11H13BrFNO2.C9H5BrFNO.C7H4BrFO2.C6H4BrF.C4H11NO/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-14(2)15(3,4)21-16(20-14)11-7-5-6-10(12(11)17)13-18-8-9-19-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(16-2)6-14-11(15)8-4-3-5-9(12)10(8)13;10-7-3-1-2-6(8(7)11)9-12-4-5-13-9;8-5-3-1-2-4(6(5)9)7(10)11;7-5-3-1-2-4-6(5)8;1-4(3-5)6-2/h2-18H,19-20H2,1H3;2*5-9H,1-4H3;1-8H3;3-5,7H,6H2,1-2H3,(H,14,15);1-5H;1-3H,(H,10,11);1-4H;4H,3,5H2,1-2H3.

What are the key properties of 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2485.00 g/mol, XLogP of 24.13, 21 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluorobenzene;3-bromo-2-fluorobenzoic acid;3-bromo-2-fluoro-N-(2-methoxypropyl)benzamide;2-(3-bromo-2-fluorophenyl)-1,3-oxazole;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazole);2-methoxypropan-1-amine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158126009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).