1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride

C20H23Cl3FNO3 — CID 138959744

IUPAC1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride
SMILESCc1ccccc1OCC(O)CN1CCOC(c2cc(F)c(Cl)cc2Cl)C1.Cl
InChIInChI=1S/C20H22Cl2FNO3.ClH/c1-13-4-2-3-5-19(13)27-12-14(25)10-24-6-7-26-20(11-24)15-8-18(23)17(22)9-16(15)21;/h2-5,8-9,14,20,25H,6-7,10-12H2,1H3;1H
InChIKeyBFSGGLLFFWFYHZ-UHFFFAOYSA-N
MW450.77 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride

1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138959744) has the molecular formula C20H23Cl3FNO3 and a molecular weight of 450.77 g/mol. Its IUPAC name is 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride
PubChem CID138959744
Molecular FormulaC20H23Cl3FNO3
Molecular Weight450.77 g/mol
Exact Mass449.07
IUPAC Name1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride
SMILESCc1ccccc1OCC(O)CN1CCOC(c2cc(F)c(Cl)cc2Cl)C1.Cl
InChIInChI=1S/C20H22Cl2FNO3.ClH/c1-13-4-2-3-5-19(13)27-12-14(25)10-24-6-7-26-20(11-24)15-8-18(23)17(22)9-16(15)21;/h2-5,8-9,14,20,25H,6-7,10-12H2,1H3;1H
InChIKeyBFSGGLLFFWFYHZ-UHFFFAOYSA-N
XLogP4.68
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.77
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 138959756
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138959772
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-propylphenoxy)propan-2-ol
CID 138959811
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 138959814
1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride
CID 138959824
1-(2,3-dimethylphenoxy)-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-ol
CID 138958928
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138959039
1-[2-(3-bromophenyl)morpholin-4-yl]-3-(2-fluorophenoxy)propan-2-ol;hydrochloride
CID 138959987
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 138959024
1-(2,6-dimethylphenoxy)-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride
CID 138958917
2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethanol;hydrochloride
CID 141261156
1-[2-(4-bromophenyl)morpholin-4-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 138960645

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride (CID 138959744) is 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride is Cc1ccccc1OCC(O)CN1CCOC(c2cc(F)c(Cl)cc2Cl)C1.Cl.
What is the InChIKey of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is BFSGGLLFFWFYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FNO3.ClH/c1-13-4-2-3-5-19(13)27-12-14(25)10-24-6-7-26-20(11-24)15-8-18(23)17(22)9-16(15)21;/h2-5,8-9,14,20,25H,6-7,10-12H2,1H3;1H.
What are the key properties of 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride?
1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 450.77 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-3-(2-methylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).