5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate

C77H51Br5F10N14O12 — CID 159565358

About 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate

5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate (PubChem CID 159565358) has the molecular formula C77H51Br5F10N14O12 and a molecular weight of 1953.84 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate
• PubChem CID: 159565358
• Molecular Formula: C77H51Br5F10N14O12
• Molecular Weight: 1953.84 g/mol
• Exact Mass: 1947.96
• IUPAC Name: 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate
• SMILES: COC(=O)c1ccc2[nH]ncc2c1F.COC(=O)c1ccc2c(c(Br)nn2C)c1F.COC(=O)c1ccc2n[nH]c(Br)c2c1F.COc1cc(F)c(C=O)cc1Br.COc1cc(F)c(C=O)cc1C#N.COc1cc(F)ccc1Br.Cn1nc(Br)c2cc(C#N)c(F)cc21.N#Cc1ccc(F)c(C=O)c1F.N#Cc1ccc2[nH]ncc2c1F
• InChI: InChI=1S/C10H8BrFN2O2.C9H5BrFN3.C9H6BrFN2O2.C9H7FN2O2.C9H6FNO2.C8H6BrFO2.C8H3F2NO.C8H4FN3.C7H6BrFO/c1-14-6-4-3-5(10(15)16-2)8(12)7(6)9(11)13-14;1-14-8-3-7(11)5(4-12)2-6(8)9(10)13-14;1-15-9(14)4-2-3-5-6(7(4)11)8(10)13-12-5;1-14-9(13)5-2-3-7-6(8(5)10)4-11-12-7;1-13-9-3-8(10)7(5-12)2-6(9)4-11;1-12-8-3-7(10)5(4-11)2-6(8)9;9-7-2-1-5(3-11)8(10)6(7)4-12;9-8-5(3-10)1-2-7-6(8)4-11-12-7;1-10-7-4-5(9)2-3-6(7)8/h3-4H,1-2H3;2-3H,1H3;2-3H,1H3,(H,12,13);2-4H,1H3,(H,11,12);2-3,5H,1H3;2-4H,1H3;1-2,4H;1-2,4H,(H,11,12);2-4H,1H3
• InChIKey: MHCZHEFKVJSIRN-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 374.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.84
LogP ≤ 5	18.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate?

The IUPAC name of 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate (CID 159565358) is 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate.

What is the SMILES notation for 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate?

The canonical SMILES for 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate is COC(=O)c1ccc2[nH]ncc2c1F.COC(=O)c1ccc2c(c(Br)nn2C)c1F.COC(=O)c1ccc2n[nH]c(Br)c2c1F.COc1cc(F)c(C=O)cc1Br.COc1cc(F)c(C=O)cc1C#N.COc1cc(F)ccc1Br.Cn1nc(Br)c2cc(C#N)c(F)cc21.N#Cc1ccc(F)c(C=O)c1F.N#Cc1ccc2[nH]ncc2c1F.

What is the InChIKey of 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate?

The InChIKey is MHCZHEFKVJSIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2O2.C9H5BrFN3.C9H6BrFN2O2.C9H7FN2O2.C9H6FNO2.C8H6BrFO2.C8H3F2NO.C8H4FN3.C7H6BrFO/c1-14-6-4-3-5(10(15)16-2)8(12)7(6)9(11)13-14;1-14-8-3-7(11)5(4-12)2-6(8)9(10)13-14;1-15-9(14)4-2-3-5-6(7(4)11)8(10)13-12-5;1-14-9(13)5-2-3-7-6(8(5)10)4-11-12-7;1-13-9-3-8(10)7(5-12)2-6(9)4-11;1-12-8-3-7(10)5(4-11)2-6(8)9;9-7-2-1-5(3-11)8(10)6(7)4-12;9-8-5(3-10)1-2-7-6(8)4-11-12-7;1-10-7-4-5(9)2-3-6(7)8/h3-4H,1-2H3;2-3H,1H3;2-3H,1H3,(H,12,13);2-4H,1H3,(H,11,12);2-3,5H,1H3;2-4H,1H3;1-2,4H;1-2,4H,(H,11,12);2-4H,1H3.

What are the key properties of 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate?

5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate has a molecular weight of 1953.84 g/mol, XLogP of 18.10, 9 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-4-methoxybenzaldehyde;1-bromo-4-fluoro-2-methoxybenzene;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;4-fluoro-5-formyl-2-methoxybenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;methyl 3-bromo-4-fluoro-2H-indazole-5-carboxylate;methyl 3-bromo-4-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-1H-indazole-5-carboxylate is sourced from PubChem (CID 159565358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).