1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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

C99H121B4Br5F5IN8O18S — CID 162021274

IUPAC1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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
SMILESBrCCOCCBr.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(N3CCOCC3)c2F)OC1(C)C.CC1(C)OB(c2cccc(N3CCOCC3)c2F)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Fc1c(Br)cccc1N1CCOCC1.Nc1cccc(Br)c1F.O=[N+]([O-])c1cccc(Br)c1F
InChIInChI=1S/C29H24IN3O4S.2C16H23BFNO3.C12H24B2O4.C10H11BrFNO.C6H3BrFNO2.C6H5BrFN.C4H8Br2O/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*1-15(2)16(3,4)22-17(21-15)12-6-5-7-13(14(12)18)19-8-10-20-11-9-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(10(8)12)13-4-6-14-7-5-13;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;5-1-3-7-4-2-6/h2-18H,19-20H2,1H3;2*5-7H,8-11H2,1-4H3;1-8H3;1-3H,4-7H2;1-3H;1-3H,9H2;1-4H2
InChIKeyYUTYTNHTDIDQRY-UHFFFAOYSA-N
MW2407.82 g/mol
LogP20.93
Rot. Bonds19

About 1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 162021274) has the molecular formula C99H121B4Br5F5IN8O18S and a molecular weight of 2407.82 g/mol. Its IUPAC name is 1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 Name1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 CID162021274
Molecular FormulaC99H121B4Br5F5IN8O18S
Molecular Weight2407.82 g/mol
Exact Mass2402.38
IUPAC Name1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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
SMILESBrCCOCCBr.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(N3CCOCC3)c2F)OC1(C)C.CC1(C)OB(c2cccc(N3CCOCC3)c2F)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Fc1c(Br)cccc1N1CCOCC1.Nc1cccc(Br)c1F.O=[N+]([O-])c1cccc(Br)c1F
InChIInChI=1S/C29H24IN3O4S.2C16H23BFNO3.C12H24B2O4.C10H11BrFNO.C6H3BrFNO2.C6H5BrFN.C4H8Br2O/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*1-15(2)16(3,4)22-17(21-15)12-6-5-7-13(14(12)18)19-8-10-20-11-9-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(10(8)12)13-4-6-14-7-5-13;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;5-1-3-7-4-2-6/h2-18H,19-20H2,1H3;2*5-7H,8-11H2,1-4H3;1-8H3;1-3H,4-7H2;1-3H;1-3H,9H2;1-4H2
InChIKeyYUTYTNHTDIDQRY-UHFFFAOYSA-N
XLogP20.93
TPSA271.14 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002407.82
LogP ≤ 520.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 with MolForge

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Related Compounds

tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate
CID 162720245
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 7-(dibenzylamino)-2-[2-fluoro-3-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635215
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate
CID 127266884
methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate
CID 177331102
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
CID 134361742
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
methyl 3-[methyl-[(2-morpholin-4-ylphenyl)methyl]sulfamoyl]benzoate
CID 31767085
5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid
CID 157408340
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 58324474

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 162021274) is 1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 BrCCOCCBr.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(N3CCOCC3)c2F)OC1(C)C.CC1(C)OB(c2cccc(N3CCOCC3)c2F)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Fc1c(Br)cccc1N1CCOCC1.Nc1cccc(Br)c1F.O=[N+]([O-])c1cccc(Br)c1F.
What is the InChIKey of 1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 YUTYTNHTDIDQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O4S.2C16H23BFNO3.C12H24B2O4.C10H11BrFNO.C6H3BrFNO2.C6H5BrFN.C4H8Br2O/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*1-15(2)16(3,4)22-17(21-15)12-6-5-7-13(14(12)18)19-8-10-20-11-9-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(10(8)12)13-4-6-14-7-5-13;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;5-1-3-7-4-2-6/h2-18H,19-20H2,1H3;2*5-7H,8-11H2,1-4H3;1-8H3;1-3H,4-7H2;1-3H;1-3H,9H2;1-4H2.
What are the key properties of 1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 2407.82 g/mol, XLogP of 20.93, 19 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-bromoethoxy)ethane;3-bromo-2-fluoroaniline;1-bromo-2-fluoro-3-nitrobenzene;4-(3-bromo-2-fluorophenyl)morpholine;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine);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 162021274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).