(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride

C18H20Cl2FNO3 — CID 68598644

IUPAC(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride
SMILESCOc1cccc(C(Oc2ccc(F)cc2Cl)[C@@H]2CNCCO2)c1.Cl
InChIInChI=1S/C18H19ClFNO3.ClH/c1-22-14-4-2-3-12(9-14)18(17-11-21-7-8-23-17)24-16-6-5-13(20)10-15(16)19;/h2-6,9-10,17-18,21H,7-8,11H2,1H3;1H/t17-,18?;/m0./s1
InChIKeyVKRYOXVIULIGMT-OQICONIUSA-N
MW388.27 g/mol
LogP4.02
Rot. Bonds5

About (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride

(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride (PubChem CID 68598644) has the molecular formula C18H20Cl2FNO3 and a molecular weight of 388.27 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride
PubChem CID68598644
Molecular FormulaC18H20Cl2FNO3
Molecular Weight388.27 g/mol
Exact Mass387.08
IUPAC Name(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride
SMILESCOc1cccc(C(Oc2ccc(F)cc2Cl)[C@@H]2CNCCO2)c1.Cl
InChIInChI=1S/C18H19ClFNO3.ClH/c1-22-14-4-2-3-12(9-14)18(17-11-21-7-8-23-17)24-16-6-5-13(20)10-15(16)19;/h2-6,9-10,17-18,21H,7-8,11H2,1H3;1H/t17-,18?;/m0./s1
InChIKeyVKRYOXVIULIGMT-OQICONIUSA-N
XLogP4.02
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride?
The IUPAC name of (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride (CID 68598644) is (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride.
What is the SMILES notation for (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride?
The canonical SMILES for (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride is COc1cccc(C(Oc2ccc(F)cc2Cl)[C@@H]2CNCCO2)c1.Cl.
What is the InChIKey of (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride?
The InChIKey is VKRYOXVIULIGMT-OQICONIUSA-N. The full InChI is InChI=1S/C18H19ClFNO3.ClH/c1-22-14-4-2-3-12(9-14)18(17-11-21-7-8-23-17)24-16-6-5-13(20)10-15(16)19;/h2-6,9-10,17-18,21H,7-8,11H2,1H3;1H/t17-,18?;/m0./s1.
What are the key properties of (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride?
(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride has a molecular weight of 388.27 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride is sourced from PubChem (CID 68598644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).