1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine

C36H36BBrF6N6O2 — CID 159251434

IUPAC1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
SMILESNC(c1cncc(Br)c1)C(F)(F)F.[C-]#[N+]c1ccc(-c2cncc(C(N)C(F)(F)F)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C15H12F3N3.C14H18BNO2.C7H6BrF3N2/c1-9-5-10(3-4-13(9)20-2)11-6-12(8-21-7-11)14(19)15(16,17)18;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15;8-5-1-4(2-13-3-5)6(12)7(9,10)11/h3-8,14H,19H2,1H3;7-9H,1-5H3;1-3,6H,12H2
InChIKeyKVIPSHZVNHHFKE-UHFFFAOYSA-N
MW789.43 g/mol
LogP9.42
Rot. Bonds4

About 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine

1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine (PubChem CID 159251434) has the molecular formula C36H36BBrF6N6O2 and a molecular weight of 789.43 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
PubChem CID159251434
Molecular FormulaC36H36BBrF6N6O2
Molecular Weight789.43 g/mol
Exact Mass788.21
IUPAC Name1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
SMILESNC(c1cncc(Br)c1)C(F)(F)F.[C-]#[N+]c1ccc(-c2cncc(C(N)C(F)(F)F)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C15H12F3N3.C14H18BNO2.C7H6BrF3N2/c1-9-5-10(3-4-13(9)20-2)11-6-12(8-21-7-11)14(19)15(16,17)18;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15;8-5-1-4(2-13-3-5)6(12)7(9,10)11/h3-8,14H,19H2,1H3;7-9H,1-5H3;1-3,6H,12H2
InChIKeyKVIPSHZVNHHFKE-UHFFFAOYSA-N
XLogP9.42
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.43
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine with MolForge

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Related Compounds

1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 157079403
6-Bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 158672924
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
4-Bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160009468
4-(3-Bromophenyl)-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 160246527
2-Bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157356791
2-Bromopyridine;deuterio(fluoro)methane;4-pyridin-2-ylaniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157579743
5-Bromo-4-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)pyridine;2,5-dibromo-3-methylpyridine;methane;4,4,5,5-tetramethyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3,2-dioxaborolane
CID 157730807
N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158097251
5-Bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158103794
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine (CID 159251434) is 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine is NC(c1cncc(Br)c1)C(F)(F)F.[C-]#[N+]c1ccc(-c2cncc(C(N)C(F)(F)F)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine?
The InChIKey is KVIPSHZVNHHFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3.C14H18BNO2.C7H6BrF3N2/c1-9-5-10(3-4-13(9)20-2)11-6-12(8-21-7-11)14(19)15(16,17)18;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15;8-5-1-4(2-13-3-5)6(12)7(9,10)11/h3-8,14H,19H2,1H3;7-9H,1-5H3;1-3,6H,12H2.
What are the key properties of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine?
1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine has a molecular weight of 789.43 g/mol, XLogP of 9.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 159251434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).