4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid

C40H46BBrF6N2O4 — CID 161400390

IUPAC4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESCC1CN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)CC(C)O1.CC1CN(Cc2ccc(Br)cc2)CC(C)O1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3NO.C13H18BrNO.C7H6BF3O2/c1-14-11-24(12-15(2)25-14)13-16-7-9-17(10-8-16)18-5-3-4-6-19(18)20(21,22)23;1-10-7-15(8-11(2)16-10)9-12-3-5-13(14)6-4-12;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h3-10,14-15H,11-13H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;1-4,12-13H
InChIKeyVUDVKPGMDBOSQN-UHFFFAOYSA-N
MW823.52 g/mol
LogP8.43
Rot. Bonds6

About 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid

4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 161400390) has the molecular formula C40H46BBrF6N2O4 and a molecular weight of 823.52 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID161400390
Molecular FormulaC40H46BBrF6N2O4
Molecular Weight823.52 g/mol
Exact Mass822.26
IUPAC Name4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESCC1CN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)CC(C)O1.CC1CN(Cc2ccc(Br)cc2)CC(C)O1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3NO.C13H18BrNO.C7H6BF3O2/c1-14-11-24(12-15(2)25-14)13-16-7-9-17(10-8-16)18-5-3-4-6-19(18)20(21,22)23;1-10-7-15(8-11(2)16-10)9-12-3-5-13(14)6-4-12;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h3-10,14-15H,11-13H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;1-4,12-13H
InChIKeyVUDVKPGMDBOSQN-UHFFFAOYSA-N
XLogP8.43
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.52
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid (CID 161400390) is 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid is CC1CN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2)CC(C)O1.CC1CN(Cc2ccc(Br)cc2)CC(C)O1.OB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is VUDVKPGMDBOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO.C13H18BrNO.C7H6BF3O2/c1-14-11-24(12-15(2)25-14)13-16-7-9-17(10-8-16)18-5-3-4-6-19(18)20(21,22)23;1-10-7-15(8-11(2)16-10)9-12-3-5-13(14)6-4-12;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h3-10,14-15H,11-13H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;1-4,12-13H.
What are the key properties of 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 823.52 g/mol, XLogP of 8.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-2,6-dimethylmorpholine;2,6-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 161400390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).