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

C22H26ClF2NO3 — CID 138959090

IUPAC1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCOC(c2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C22H25F2NO3.ClH/c1-2-5-16-6-3-4-7-21(16)28-15-18(26)13-25-10-11-27-22(14-25)17-8-9-19(23)20(24)12-17;/h2-4,6-9,12,18,22,26H,1,5,10-11,13-15H2;1H
InChIKeyBEWAEZAUGKKLGQ-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.93
Rot. Bonds8

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

1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138959090) has the molecular formula C22H26ClF2NO3 and a molecular weight of 425.90 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
PubChem CID138959090
Molecular FormulaC22H26ClF2NO3
Molecular Weight425.90 g/mol
Exact Mass425.16
IUPAC Name1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCOC(c2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C22H25F2NO3.ClH/c1-2-5-16-6-3-4-7-21(16)28-15-18(26)13-25-10-11-27-22(14-25)17-8-9-19(23)20(24)12-17;/h2-4,6-9,12,18,22,26H,1,5,10-11,13-15H2;1H
InChIKeyBEWAEZAUGKKLGQ-UHFFFAOYSA-N
XLogP3.93
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138959039
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-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-(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-[2-(4-bromophenyl)morpholin-4-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 138960645
1-cyclohexyloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959087
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040
1-[2-(3-fluorophenyl)morpholin-4-yl]-3-phenoxypropan-2-ol;hydrochloride
CID 138958982
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol dichloride
CID 46863768

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (CID 138959090) is 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is C=CCc1ccccc1OCC(O)CN1CCOC(c2ccc(F)c(F)c2)C1.Cl.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is BEWAEZAUGKKLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3.ClH/c1-2-5-16-6-3-4-7-21(16)28-15-18(26)13-25-10-11-27-22(14-25)17-8-9-19(23)20(24)12-17;/h2-4,6-9,12,18,22,26H,1,5,10-11,13-15H2;1H.
What are the key properties of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 425.90 g/mol, XLogP of 3.93, 8 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-prop-2-enylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).