6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C36H48BBrF6N6O2 — CID 164975904

IUPAC6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC.C.Cn1ccc(-c2cc3c(cc2C(F)(F)F)NCCC3)n1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.FC(F)(F)c1cc2c(cc1Br)CCCN2
InChIInChI=1S/C14H14F3N3.C10H17BN2O2.C10H9BrF3N.2CH4/c1-20-6-4-12(19-20)10-7-9-3-2-5-18-13(9)8-11(10)14(15,16)17;1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;11-8-4-6-2-1-3-15-9(6)5-7(8)10(12,13)14;;/h4,6-8,18H,2-3,5H2,1H3;6-7H,1-5H3;4-5,15H,1-3H2;2*1H4
InChIKeyDTSSGUXVAVBUET-UHFFFAOYSA-N
MW801.52 g/mol
LogP9.28
Rot. Bonds2

About 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 164975904) has the molecular formula C36H48BBrF6N6O2 and a molecular weight of 801.52 g/mol. Its IUPAC name is 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID164975904
Molecular FormulaC36H48BBrF6N6O2
Molecular Weight801.52 g/mol
Exact Mass800.30
IUPAC Name6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC.C.Cn1ccc(-c2cc3c(cc2C(F)(F)F)NCCC3)n1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.FC(F)(F)c1cc2c(cc1Br)CCCN2
InChIInChI=1S/C14H14F3N3.C10H17BN2O2.C10H9BrF3N.2CH4/c1-20-6-4-12(19-20)10-7-9-3-2-5-18-13(9)8-11(10)14(15,16)17;1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;11-8-4-6-2-1-3-15-9(6)5-7(8)10(12,13)14;;/h4,6-8,18H,2-3,5H2,1H3;6-7H,1-5H3;4-5,15H,1-3H2;2*1H4
InChIKeyDTSSGUXVAVBUET-UHFFFAOYSA-N
XLogP9.28
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.52
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

2-Bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157275260
7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]-3,4-dihydro-2H-quinoline
CID 176001065
6-Bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159751224
6-Bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 165103615

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 164975904) is 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.C.Cn1ccc(-c2cc3c(cc2C(F)(F)F)NCCC3)n1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.FC(F)(F)c1cc2c(cc1Br)CCCN2.
What is the InChIKey of 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is DTSSGUXVAVBUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3.C10H17BN2O2.C10H9BrF3N.2CH4/c1-20-6-4-12(19-20)10-7-9-3-2-5-18-13(9)8-11(10)14(15,16)17;1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;11-8-4-6-2-1-3-15-9(6)5-7(8)10(12,13)14;;/h4,6-8,18H,2-3,5H2,1H3;6-7H,1-5H3;4-5,15H,1-3H2;2*1H4.
What are the key properties of 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 801.52 g/mol, XLogP of 9.28, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 164975904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).