(2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine

C24H23Br2NO — CID 71663151

IUPAC(2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine
SMILESCN1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H23Br2NO/c1-27-16-22(15-17-5-3-2-4-6-17)28-24(19-9-13-21(26)14-10-19)23(27)18-7-11-20(25)12-8-18/h2-14,22-24H,15-16H2,1H3/t22-,23+,24-/m0/s1
InChIKeyXHMBUTLIIFQBNB-VXNXHJTFSA-N
MW501.26 g/mol
LogP6.57
Rot. Bonds4

About (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine

(2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine (PubChem CID 71663151) has the molecular formula C24H23Br2NO and a molecular weight of 501.26 g/mol. Its IUPAC name is (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine.

Molecular Properties

Compound Name(2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine
PubChem CID71663151
Molecular FormulaC24H23Br2NO
Molecular Weight501.26 g/mol
Exact Mass499.01
IUPAC Name(2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine
SMILESCN1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H23Br2NO/c1-27-16-22(15-17-5-3-2-4-6-17)28-24(19-9-13-21(26)14-10-19)23(27)18-7-11-20(25)12-8-18/h2-14,22-24H,15-16H2,1H3/t22-,23+,24-/m0/s1
InChIKeyXHMBUTLIIFQBNB-VXNXHJTFSA-N
XLogP6.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.26
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine?
The IUPAC name of (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine (CID 71663151) is (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine.
What is the SMILES notation for (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine?
The canonical SMILES for (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine is CN1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine?
The InChIKey is XHMBUTLIIFQBNB-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H23Br2NO/c1-27-16-22(15-17-5-3-2-4-6-17)28-24(19-9-13-21(26)14-10-19)23(27)18-7-11-20(25)12-8-18/h2-14,22-24H,15-16H2,1H3/t22-,23+,24-/m0/s1.
What are the key properties of (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine?
(2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine has a molecular weight of 501.26 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine is sourced from PubChem (CID 71663151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).