1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride

C22H28ClF2NO3 — CID 138959039

IUPAC1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCC(C)c1ccccc1OCC(O)CN1CCOC(c2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C22H27F2NO3.ClH/c1-15(2)18-5-3-4-6-21(18)28-14-17(26)12-25-9-10-27-22(13-25)16-7-8-19(23)20(24)11-16;/h3-8,11,15,17,22,26H,9-10,12-14H2,1-2H3;1H
InChIKeyHQYSAXJGTSSWFW-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.32
Rot. Bonds7

About 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride

1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138959039) has the molecular formula C22H28ClF2NO3 and a molecular weight of 427.92 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride
PubChem CID138959039
Molecular FormulaC22H28ClF2NO3
Molecular Weight427.92 g/mol
Exact Mass427.17
IUPAC Name1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCC(C)c1ccccc1OCC(O)CN1CCOC(c2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C22H27F2NO3.ClH/c1-15(2)18-5-3-4-6-21(18)28-14-17(26)12-25-9-10-27-22(13-25)16-7-8-19(23)20(24)11-16;/h3-8,11,15,17,22,26H,9-10,12-14H2,1-2H3;1H
InChIKeyHQYSAXJGTSSWFW-UHFFFAOYSA-N
XLogP4.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride with MolForge

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Related Compounds

1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138959090
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 138959024
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(4-methylphenoxy)propan-2-ol
CID 138959012
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(3-methylphenoxy)propan-2-ol
CID 138959008
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 138959020
1-benzhydryloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959078
1-[2-(3-bromophenyl)morpholin-4-yl]-3-(2-fluorophenoxy)propan-2-ol;hydrochloride
CID 138959987
1-[2-(4-bromophenyl)morpholin-4-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 138960645
1-[2-(3-bromophenyl)morpholin-4-yl]-3-(2-butan-2-ylphenoxy)propan-2-ol
CID 138959998
1-cyclohexyloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959087
1-(2,3-dimethylphenoxy)-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-ol
CID 138958928
1-[2-(3-fluorophenyl)morpholin-4-yl]-3-phenoxypropan-2-ol;hydrochloride
CID 138958982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride (CID 138959039) is 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride is CC(C)c1ccccc1OCC(O)CN1CCOC(c2ccc(F)c(F)c2)C1.Cl.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is HQYSAXJGTSSWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3.ClH/c1-15(2)18-5-3-4-6-21(18)28-14-17(26)12-25-9-10-27-22(13-25)16-7-8-19(23)20(24)11-16;/h3-8,11,15,17,22,26H,9-10,12-14H2,1-2H3;1H.
What are the key properties of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 427.92 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).