4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C83H72BBr3F5N17O3 — CID 159847687

IUPAC4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESC=CC(C)=O.Cc1ccnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ccnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ccnc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ccnc2c(F)cc(Br)cc12.Nc1ccc(Br)cc1F.Nc1nnc(Br)c(-c2ccccc2)n1
InChIInChI=1S/2C19H14FN5.C16H19BFNO2.C10H7BrFN.C9H7BrN4.C6H5BrFN.C4H6O/c2*1-11-7-8-22-18-14(11)9-13(10-15(18)20)17-16(23-19(21)25-24-17)12-5-3-2-4-6-12;1-10-6-7-19-14-12(10)8-11(9-13(14)18)17-20-15(2,3)16(4,5)21-17;1-6-2-3-13-10-8(6)4-7(11)5-9(10)12;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;7-4-1-2-6(9)5(8)3-4;1-3-4(2)5/h2*2-10H,1H3,(H2,21,23,25);6-9H,1-5H3;2-5H,1H3;1-5H,(H2,11,12,14);1-3H,9H2;3H,1H2,2H3
InChIKeyNPNFIJLXCZCJNM-UHFFFAOYSA-N
MW1701.12 g/mol
LogP18.81
Rot. Bonds7

About 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159847687) has the molecular formula C83H72BBr3F5N17O3 and a molecular weight of 1701.12 g/mol. Its IUPAC name is 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID159847687
Molecular FormulaC83H72BBr3F5N17O3
Molecular Weight1701.12 g/mol
Exact Mass1697.36
IUPAC Name4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESC=CC(C)=O.Cc1ccnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ccnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ccnc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ccnc2c(F)cc(Br)cc12.Nc1ccc(Br)cc1F.Nc1nnc(Br)c(-c2ccccc2)n1
InChIInChI=1S/2C19H14FN5.C16H19BFNO2.C10H7BrFN.C9H7BrN4.C6H5BrFN.C4H6O/c2*1-11-7-8-22-18-14(11)9-13(10-15(18)20)17-16(23-19(21)25-24-17)12-5-3-2-4-6-12;1-10-6-7-19-14-12(10)8-11(9-13(14)18)17-20-15(2,3)16(4,5)21-17;1-6-2-3-13-10-8(6)4-7(11)5-9(10)12;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;7-4-1-2-6(9)5(8)3-4;1-3-4(2)5/h2*2-10H,1H3,(H2,21,23,25);6-9H,1-5H3;2-5H,1H3;1-5H,(H2,11,12,14);1-3H,9H2;3H,1H2,2H3
InChIKeyNPNFIJLXCZCJNM-UHFFFAOYSA-N
XLogP18.81
TPSA307.18 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.12
LogP ≤ 518.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

4-bromoaniline;6-bromo-2-chloro-4-(trifluoromethyl)quinoline;6-bromo-4-(trifluoromethyl)-1H-naphthalen-2-one;6-bromo-4-(trifluoromethyl)quinoline;bis(5-(4-fluorophenyl)-6-[4-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine)
CID 157942584
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;bis(5-phenyl-6-[8-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160572430
6-Bromo-5-(2-fluorophenyl)-1,2,4-triazin-3-amine;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157170075
6-Bromo-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;bis(6-(4-chloroquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine);4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157267754
6-Bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157457575
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;6-bromoquinazoline;bis(5-phenyl-6-quinazolin-6-yl-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 157855485
6-Bromo-5-(3-fluorophenyl)-1,2,4-triazin-3-amine;bis(5-(3-fluorophenyl)-6-(8-fluoroquinolin-6-yl)-1,2,4-triazin-3-amine);8-fluoro-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158193389
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158237315
Bis(4-bromo-2-cyclopropylaniline);6-bromo-8-cyclopropylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-cyclopropylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158260742
6-Bromo-8-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158544427
6-Bromo-8-fluoroquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158803141
8-Bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;6-bromoquinoline;7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-quinolin-6-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158862912

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159847687) is 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is C=CC(C)=O.Cc1ccnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ccnc2c(F)cc(-c3nnc(N)nc3-c3ccccc3)cc12.Cc1ccnc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ccnc2c(F)cc(Br)cc12.Nc1ccc(Br)cc1F.Nc1nnc(Br)c(-c2ccccc2)n1.
What is the InChIKey of 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is NPNFIJLXCZCJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14FN5.C16H19BFNO2.C10H7BrFN.C9H7BrN4.C6H5BrFN.C4H6O/c2*1-11-7-8-22-18-14(11)9-13(10-15(18)20)17-16(23-19(21)25-24-17)12-5-3-2-4-6-12;1-10-6-7-19-14-12(10)8-11(9-13(14)18)17-20-15(2,3)16(4,5)21-17;1-6-2-3-13-10-8(6)4-7(11)5-9(10)12;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;7-4-1-2-6(9)5(8)3-4;1-3-4(2)5/h2*2-10H,1H3,(H2,21,23,25);6-9H,1-5H3;2-5H,1H3;1-5H,(H2,11,12,14);1-3H,9H2;3H,1H2,2H3.
What are the key properties of 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1701.12 g/mol, XLogP of 18.81, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoroaniline;6-bromo-8-fluoro-4-methylquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;but-3-en-2-one;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159847687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).