(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid

C48H46BBrF6N2O4 — CID 159211932

IUPAC(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESBrc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.FC(F)(F)c1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H22F3NO.C17H18BrNO.C7H6BF3O2/c25-24(26,27)22-9-5-4-8-21(22)19-12-10-18(11-13-19)16-28-14-15-29-23(17-28)20-6-2-1-3-7-20;18-16-8-6-14(7-9-16)12-19-10-11-20-17(13-19)15-4-2-1-3-5-15;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-13,23H,14-17H2;1-9,17H,10-13H2;1-4,12-13H/t23-;17-;/m11./s1
InChIKeyKQPCXYOLINWWDW-KOFKYVJCSA-N
MW919.61 g/mol
LogP10.35
Rot. Bonds8

About (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid

(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 159211932) has the molecular formula C48H46BBrF6N2O4 and a molecular weight of 919.61 g/mol. Its IUPAC name is (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID159211932
Molecular FormulaC48H46BBrF6N2O4
Molecular Weight919.61 g/mol
Exact Mass918.26
IUPAC Name(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESBrc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.FC(F)(F)c1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H22F3NO.C17H18BrNO.C7H6BF3O2/c25-24(26,27)22-9-5-4-8-21(22)19-12-10-18(11-13-19)16-28-14-15-29-23(17-28)20-6-2-1-3-7-20;18-16-8-6-14(7-9-16)12-19-10-11-20-17(13-19)15-4-2-1-3-5-15;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-13,23H,14-17H2;1-9,17H,10-13H2;1-4,12-13H/t23-;17-;/m11./s1
InChIKeyKQPCXYOLINWWDW-KOFKYVJCSA-N
XLogP10.35
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.61
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-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 (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid (CID 159211932) is (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid is Brc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.FC(F)(F)c1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.OB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is KQPCXYOLINWWDW-KOFKYVJCSA-N. The full InChI is InChI=1S/C24H22F3NO.C17H18BrNO.C7H6BF3O2/c25-24(26,27)22-9-5-4-8-21(22)19-12-10-18(11-13-19)16-28-14-15-29-23(17-28)20-6-2-1-3-7-20;18-16-8-6-14(7-9-16)12-19-10-11-20-17(13-19)15-4-2-1-3-5-15;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-13,23H,14-17H2;1-9,17H,10-13H2;1-4,12-13H/t23-;17-;/m11./s1.
What are the key properties of (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid?
(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 919.61 g/mol, XLogP of 10.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2S)-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 159211932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).