(2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine

C17H16BrCl2NO2 — CID 68597861

IUPAC(2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine
SMILESClc1ccc([C@H](Oc2ccc(Cl)cc2Br)[C@@H]2CNCCO2)cc1
InChIInChI=1S/C17H16BrCl2NO2/c18-14-9-13(20)5-6-15(14)23-17(16-10-21-7-8-22-16)11-1-3-12(19)4-2-11/h1-6,9,16-17,21H,7-8,10H2/t16-,17-/m0/s1
InChIKeyIIRZYJKVKNXSFT-IRXDYDNUSA-N
MW417.13 g/mol
LogP4.86
Rot. Bonds4

About (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine

(2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine (PubChem CID 68597861) has the molecular formula C17H16BrCl2NO2 and a molecular weight of 417.13 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine
PubChem CID68597861
Molecular FormulaC17H16BrCl2NO2
Molecular Weight417.13 g/mol
Exact Mass414.97
IUPAC Name(2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine
SMILESClc1ccc([C@H](Oc2ccc(Cl)cc2Br)[C@@H]2CNCCO2)cc1
InChIInChI=1S/C17H16BrCl2NO2/c18-14-9-13(20)5-6-15(14)23-17(16-10-21-7-8-22-16)11-1-3-12(19)4-2-11/h1-6,9,16-17,21H,7-8,10H2/t16-,17-/m0/s1
InChIKeyIIRZYJKVKNXSFT-IRXDYDNUSA-N
XLogP4.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.13
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(S)-(2-chloro-4-fluorophenoxy)-(4-chlorophenyl)methyl]morpholine
CID 91482587
2-[(4-chloro-2-fluorophenoxy)-phenylmethyl]morpholine
CID 68597322
(2R)-2-[(S)-(2-bromophenoxy)-(4-fluorophenyl)methyl]morpholine
CID 68546079
(2S)-2-[(S)-(4-chloro-2-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine
CID 68599403
5-chloro-2-[[(2R)-morpholin-2-yl]-phenylmethoxy]benzonitrile;hydrochloride
CID 68599466
(2S)-2-[(R)-(4-chloro-2-ethoxyphenoxy)-phenylmethyl]morpholine
CID 68597009
(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine
CID 68599248
(2S)-2-[(4-chloro-2-methoxyphenoxy)-(3-methoxyphenyl)methyl]morpholine
CID 68598616
(2S)-2-[(S)-(2,5-difluorophenoxy)-phenylmethyl]morpholine
CID 59166996
(2S)-2-[(S)-(2-chloro-3,5-difluorophenoxy)-phenylmethyl]morpholine
CID 68598775
2-[(S)-(3-chlorophenyl)-(4-fluoro-2-methoxyphenoxy)methyl]morpholine
CID 91423656
(2R)-2-[(S)-(2-methylphenoxy)-phenylmethyl]morpholine
CID 45101528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine?
The IUPAC name of (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine (CID 68597861) is (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine.
What is the SMILES notation for (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine?
The canonical SMILES for (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine is Clc1ccc([C@H](Oc2ccc(Cl)cc2Br)[C@@H]2CNCCO2)cc1.
What is the InChIKey of (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine?
The InChIKey is IIRZYJKVKNXSFT-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H16BrCl2NO2/c18-14-9-13(20)5-6-15(14)23-17(16-10-21-7-8-22-16)11-1-3-12(19)4-2-11/h1-6,9,16-17,21H,7-8,10H2/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine?
(2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine has a molecular weight of 417.13 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-bromo-4-chlorophenoxy)-(4-chlorophenyl)methyl]morpholine is sourced from PubChem (CID 68597861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).