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

C39H38BrF3N4O2 — CID 159566147

IUPAC4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine
SMILESBrc1ccc(CN2CCOC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ccc(CN2CCOC(c3ccccc3)C2)cn1
InChIInChI=1S/C23H21F3N2O.C16H17BrN2O/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/h1-11,14,22H,12-13,15-16H2;1-7,10,15H,8-9,11-12H2
InChIKeyMHFJKSMFAUWURF-UHFFFAOYSA-N
MW731.66 g/mol
LogP8.76
Rot. Bonds7

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

4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine (PubChem CID 159566147) has the molecular formula C39H38BrF3N4O2 and a molecular weight of 731.66 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.

Molecular Properties

Compound Name4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine
PubChem CID159566147
Molecular FormulaC39H38BrF3N4O2
Molecular Weight731.66 g/mol
Exact Mass730.21
IUPAC Name4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine
SMILESBrc1ccc(CN2CCOC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ccc(CN2CCOC(c3ccccc3)C2)cn1
InChIInChI=1S/C23H21F3N2O.C16H17BrN2O/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/h1-11,14,22H,12-13,15-16H2;1-7,10,15H,8-9,11-12H2
InChIKeyMHFJKSMFAUWURF-UHFFFAOYSA-N
XLogP8.76
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.66
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]morpholine
CID 23585156
2-Phenyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]morpholine
CID 57849667
4-(Pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
CID 127252204
3-Bromo-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyridine
CID 140802399
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
5-Bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
CID 158299041
N-[(5-bromopyridin-2-yl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromopyridin-2-yl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline
CID 159502512
5-Bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;3-(trifluoromethyl)aniline
CID 161029008
4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
CID 101376615
4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
CID 101785102
(2R)-2-[6-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)morpholine
CID 124992768
(2S)-2-[6-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)morpholine
CID 124992769

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?
The IUPAC name of 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine (CID 159566147) is 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine.
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?
The canonical SMILES for 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine is Brc1ccc(CN2CCOC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ccc(CN2CCOC(c3ccccc3)C2)cn1.
What is the InChIKey of 4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine?
The InChIKey is MHFJKSMFAUWURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O.C16H17BrN2O/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/h1-11,14,22H,12-13,15-16H2;1-7,10,15H,8-9,11-12H2.
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?
4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine has a molecular weight of 731.66 g/mol, XLogP of 8.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 159566147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).