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

C80H58BBr3F15N17O2 — CID 160572430

IUPAC6-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
SMILESCC1(C)OB(c2cc(C(F)(F)F)c3ncccc3c2)OC1(C)C.FC(F)(F)c1cc(Br)cc2cccnc12.Nc1ccc(Br)cc1C(F)(F)F.Nc1nnc(-c2cc(C(F)(F)F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2cc(C(F)(F)F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(Br)c(-c2ccccc2)n1
InChIInChI=1S/2C19H12F3N5.C16H17BF3NO2.C10H5BrF3N.C9H7BrN4.C7H5BrF3N/c2*20-19(21,22)14-10-13(9-12-7-4-8-24-15(12)14)17-16(25-18(23)27-26-17)11-5-2-1-3-6-11;1-14(2)15(3,4)23-17(22-14)11-8-10-6-5-7-21-13(10)12(9-11)16(18,19)20;11-7-4-6-2-1-3-15-9(6)8(5-7)10(12,13)14;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;8-4-1-2-6(12)5(3-4)7(9,10)11/h2*1-10H,(H2,23,25,27);5-9H,1-4H3;1-5H;1-5H,(H2,11,12,14);1-3H,12H2
InChIKeyRASKGBNRUJQVMU-UHFFFAOYSA-N
MW1824.95 g/mol
LogP21.21
Rot. Bonds6

About 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

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 (PubChem CID 160572430) has the molecular formula C80H58BBr3F15N17O2 and a molecular weight of 1824.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID160572430
Molecular FormulaC80H58BBr3F15N17O2
Molecular Weight1824.95 g/mol
Exact Mass1821.24
IUPAC Name6-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
SMILESCC1(C)OB(c2cc(C(F)(F)F)c3ncccc3c2)OC1(C)C.FC(F)(F)c1cc(Br)cc2cccnc12.Nc1ccc(Br)cc1C(F)(F)F.Nc1nnc(-c2cc(C(F)(F)F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2cc(C(F)(F)F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(Br)c(-c2ccccc2)n1
InChIInChI=1S/2C19H12F3N5.C16H17BF3NO2.C10H5BrF3N.C9H7BrN4.C7H5BrF3N/c2*20-19(21,22)14-10-13(9-12-7-4-8-24-15(12)14)17-16(25-18(23)27-26-17)11-5-2-1-3-6-11;1-14(2)15(3,4)23-17(22-14)11-8-10-6-5-7-21-13(10)12(9-11)16(18,19)20;11-7-4-6-2-1-3-15-9(6)8(5-7)10(12,13)14;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;8-4-1-2-6(12)5(3-4)7(9,10)11/h2*1-10H,(H2,23,25,27);5-9H,1-4H3;1-5H;1-5H,(H2,11,12,14);1-3H,12H2
InChIKeyRASKGBNRUJQVMU-UHFFFAOYSA-N
XLogP21.21
TPSA290.11 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001824.95
LogP ≤ 521.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 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
disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 158254335
1-[5-(2-Amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-ethylquinazolin-2-amine;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159234398
6-[4-(Difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;6-(8-fluoro-4-methylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;5-(4-fluorophenyl)-6-[4-(trideuteriomethyl)quinazolin-6-yl]-1,2,4-triazin-3-amine;5-(4-fluorophenyl)-6-[4-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine
CID 162056774
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
CID 157319493
CID 157319493
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
CID 157780822
CID 157780822
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cc(C(F)(F)F)c3ncccc3c2)OC1(C)C.FC(F)(F)c1cc(Br)cc2cccnc12.Nc1ccc(Br)cc1C(F)(F)F.Nc1nnc(-c2cc(C(F)(F)F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(-c2cc(C(F)(F)F)c3ncccc3c2)c(-c2ccccc2)n1.Nc1nnc(Br)c(-c2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is RASKGBNRUJQVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12F3N5.C16H17BF3NO2.C10H5BrF3N.C9H7BrN4.C7H5BrF3N/c2*20-19(21,22)14-10-13(9-12-7-4-8-24-15(12)14)17-16(25-18(23)27-26-17)11-5-2-1-3-6-11;1-14(2)15(3,4)23-17(22-14)11-8-10-6-5-7-21-13(10)12(9-11)16(18,19)20;11-7-4-6-2-1-3-15-9(6)8(5-7)10(12,13)14;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;8-4-1-2-6(12)5(3-4)7(9,10)11/h2*1-10H,(H2,23,25,27);5-9H,1-4H3;1-5H;1-5H,(H2,11,12,14);1-3H,12H2.
What are the key properties of 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?
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 has a molecular weight of 1824.95 g/mol, XLogP of 21.21, 6 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160572430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).