2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C76H76B3Br5F6N10O14 — CID 158105522

IUPAC2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc3c2C=C(C#N)C3)OC1(C)C.COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Br)cc(F)cc2[nH]1.N#Cc1cc2c(Br)cc(F)cc2[nH]1.NC(=O)c1cc2c(Br)cc(F)cc2[nH]1.O=C(O)c1cc2c(Br)cc(F)cc2[nH]1.O=Cc1ccc(F)cc1Br
InChIInChI=1S/C16H17BFNO2.C12H24B2O4.C10H7BrFNO2.C9H6BrFN2O.C9H4BrFN2.C9H5BrFNO2.C7H4BrFO.C3H5N3O2.CH4/c1-15(2)16(3,4)21-17(20-15)14-8-12(18)7-11-5-10(9-19)6-13(11)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-10(14)9-4-6-7(11)2-5(12)3-8(6)13-9;10-6-1-4(11)2-7-5(6)3-8(13-7)9(12)14;10-8-1-5(11)2-9-7(8)3-6(4-12)13-9;10-6-1-4(11)2-7-5(6)3-8(12-7)9(13)14;8-7-3-6(9)2-1-5(7)4-10;1-8-3(7)2-5-6-4;/h6-8H,5H2,1-4H3;1-8H3;2-4,13H,1H3;1-3,13H,(H2,12,14);1-3,13H;1-3,12H,(H,13,14);1-4H;2H2,1H3;1H4
InChIKeyFPTXSHOLASULLL-UHFFFAOYSA-N
MW1899.44 g/mol
LogP19.08
Rot. Bonds8

About 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158105522) has the molecular formula C76H76B3Br5F6N10O14 and a molecular weight of 1899.44 g/mol. Its IUPAC name is 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-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 Name2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158105522
Molecular FormulaC76H76B3Br5F6N10O14
Molecular Weight1899.44 g/mol
Exact Mass1894.16
IUPAC Name2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc3c2C=C(C#N)C3)OC1(C)C.COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Br)cc(F)cc2[nH]1.N#Cc1cc2c(Br)cc(F)cc2[nH]1.NC(=O)c1cc2c(Br)cc(F)cc2[nH]1.O=C(O)c1cc2c(Br)cc(F)cc2[nH]1.O=Cc1ccc(F)cc1Br
InChIInChI=1S/C16H17BFNO2.C12H24B2O4.C10H7BrFNO2.C9H6BrFN2O.C9H4BrFN2.C9H5BrFNO2.C7H4BrFO.C3H5N3O2.CH4/c1-15(2)16(3,4)21-17(20-15)14-8-12(18)7-11-5-10(9-19)6-13(11)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-10(14)9-4-6-7(11)2-5(12)3-8(6)13-9;10-6-1-4(11)2-7-5(6)3-8(13-7)9(12)14;10-8-1-5(11)2-9-7(8)3-6(4-12)13-9;10-6-1-4(11)2-7-5(6)3-8(12-7)9(13)14;8-7-3-6(9)2-1-5(7)4-10;1-8-3(7)2-5-6-4;/h6-8H,5H2,1-4H3;1-8H3;2-4,13H,1H3;1-3,13H,(H2,12,14);1-3,13H;1-3,12H,(H,13,14);1-4H;2H2,1H3;1H4
InChIKeyFPTXSHOLASULLL-UHFFFAOYSA-N
XLogP19.08
TPSA364.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001899.44
LogP ≤ 519.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-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 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158105522) is 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-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 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-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 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc3c2C=C(C#N)C3)OC1(C)C.COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Br)cc(F)cc2[nH]1.N#Cc1cc2c(Br)cc(F)cc2[nH]1.NC(=O)c1cc2c(Br)cc(F)cc2[nH]1.O=C(O)c1cc2c(Br)cc(F)cc2[nH]1.O=Cc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-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 FPTXSHOLASULLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFNO2.C12H24B2O4.C10H7BrFNO2.C9H6BrFN2O.C9H4BrFN2.C9H5BrFNO2.C7H4BrFO.C3H5N3O2.CH4/c1-15(2)16(3,4)21-17(20-15)14-8-12(18)7-11-5-10(9-19)6-13(11)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-10(14)9-4-6-7(11)2-5(12)3-8(6)13-9;10-6-1-4(11)2-7-5(6)3-8(13-7)9(12)14;10-8-1-5(11)2-9-7(8)3-6(4-12)13-9;10-6-1-4(11)2-7-5(6)3-8(12-7)9(13)14;8-7-3-6(9)2-1-5(7)4-10;1-8-3(7)2-5-6-4;/h6-8H,5H2,1-4H3;1-8H3;2-4,13H,1H3;1-3,13H,(H2,12,14);1-3,13H;1-3,12H,(H,13,14);1-4H;2H2,1H3;1H4.
What are the key properties of 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-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 1899.44 g/mol, XLogP of 19.08, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluorobenzaldehyde;4-bromo-6-fluoro-1H-indole-2-carbonitrile;4-bromo-6-fluoro-1H-indole-2-carboxamide;4-bromo-6-fluoro-1H-indole-2-carboxylic acid;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carbonitrile;methane;methyl 2-azidoacetate;methyl 4-bromo-6-fluoro-1H-indole-2-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 158105522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).