4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid

C46H44BBrF6N4O4 — CID 157301791

IUPAC4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESBrc1ccc(CN2CCOC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ccc(CN2CCOC(c3ccccc3)C2)cn1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O.C16H17BrN2O.C7H6BF3O2/c24-23(25,26)20-9-5-4-8-19(20)21-11-10-17(14-27-21)15-28-12-13-29-22(16-28)18-6-2-1-3-7-18;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-11,14,22H,12-13,15-16H2;1-7,10,15H,8-9,11-12H2;1-4,12-13H
InChIKeyBBZIDHZEBBJAEH-UHFFFAOYSA-N
MW921.59 g/mol
LogP9.14
Rot. Bonds8

About 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid

4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 157301791) has the molecular formula C46H44BBrF6N4O4 and a molecular weight of 921.59 g/mol. Its IUPAC name is 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID157301791
Molecular FormulaC46H44BBrF6N4O4
Molecular Weight921.59 g/mol
Exact Mass920.25
IUPAC Name4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESBrc1ccc(CN2CCOC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ccc(CN2CCOC(c3ccccc3)C2)cn1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O.C16H17BrN2O.C7H6BF3O2/c24-23(25,26)20-9-5-4-8-19(20)21-11-10-17(14-27-21)15-28-12-13-29-22(16-28)18-6-2-1-3-7-18;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-11,14,22H,12-13,15-16H2;1-7,10,15H,8-9,11-12H2;1-4,12-13H
InChIKeyBBZIDHZEBBJAEH-UHFFFAOYSA-N
XLogP9.14
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.59
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[(6-Bromopyridin-3-yl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]morpholine
CID 159566147
(3-bromophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methanol;[3-[5-(2-methylphenyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanol;5-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
CID 161811197
Phenyl-[4-[[4-[phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]methoxymethyl]phenyl]-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane
CID 44478576
Bis[4-[[4-[phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]methoxymethyl]phenyl]-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane
CID 44479634
(2R)-4-(pyridin-4-ylmethyl)-2-[6-[[2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
CID 125001673
(2S)-4-(pyridin-4-ylmethyl)-2-[6-[[2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
CID 125001674
(2R)-4-(pyridin-3-ylmethyl)-2-[6-[[2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
CID 125008958
(2S)-4-(pyridin-3-ylmethyl)-2-[6-[[2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
CID 125008959
4-(Pyridin-4-ylmethyl)-2-[6-[[2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
CID 127252187
4-(Pyridin-3-ylmethyl)-2-[6-[[2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
CID 127252197
3-[1-(5-Bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 157273502
(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine
CID 158815270

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid (CID 157301791) is 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid is Brc1ccc(CN2CCOC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ccc(CN2CCOC(c3ccccc3)C2)cn1.OB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is BBZIDHZEBBJAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O.C16H17BrN2O.C7H6BF3O2/c24-23(25,26)20-9-5-4-8-19(20)21-11-10-17(14-27-21)15-28-12-13-29-22(16-28)18-6-2-1-3-7-18;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-11,14,22H,12-13,15-16H2;1-7,10,15H,8-9,11-12H2;1-4,12-13H.
What are the key properties of 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 921.59 g/mol, XLogP of 9.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 157301791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).