1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol

C22H27F2NO3 — CID 138959020

IUPAC1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)CN2CCOC(c3ccc(F)c(F)c3)C2)c(C)c1
InChIInChI=1S/C22H27F2NO3/c1-14-8-15(2)22(16(3)9-14)28-13-18(26)11-25-6-7-27-21(12-25)17-4-5-19(23)20(24)10-17/h4-5,8-10,18,21,26H,6-7,11-13H2,1-3H3
InChIKeyPJYWFYWJOOBBFJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.70
Rot. Bonds6

About 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol

1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol (PubChem CID 138959020) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
PubChem CID138959020
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)CN2CCOC(c3ccc(F)c(F)c3)C2)c(C)c1
InChIInChI=1S/C22H27F2NO3/c1-14-8-15(2)22(16(3)9-14)28-13-18(26)11-25-6-7-27-21(12-25)17-4-5-19(23)20(24)10-17/h4-5,8-10,18,21,26H,6-7,11-13H2,1-3H3
InChIKeyPJYWFYWJOOBBFJ-UHFFFAOYSA-N
XLogP3.70
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,5-dimethylphenoxy)propan-2-ol
CID 138959024
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(3-methylphenoxy)propan-2-ol
CID 138959008
1-(2,6-dimethylphenoxy)-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride
CID 138958917
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138959039
1-cyclohexyloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959087
1-benzhydryloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959078
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138959090
1-(2,3-dimethylphenoxy)-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-ol
CID 138958928
1-morpholin-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol;hydrochloride
CID 11971912
1-[2-(2,4-dimethylphenyl)morpholin-4-yl]-3-methoxypropan-2-ol
CID 71869593
(2R)-2-(3,4-difluorophenyl)-4-[(2S)-2-[(2S)-3-[(2R)-2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]morpholine
CID 142767961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol (CID 138959020) is 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(OCC(O)CN2CCOC(c3ccc(F)c(F)c3)C2)c(C)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?
The InChIKey is PJYWFYWJOOBBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-14-8-15(2)22(16(3)9-14)28-13-18(26)11-25-6-7-27-21(12-25)17-4-5-19(23)20(24)10-17/h4-5,8-10,18,21,26H,6-7,11-13H2,1-3H3.
What are the key properties of 1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol?
1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol has a molecular weight of 391.46 g/mol, XLogP of 3.70, 6 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-(2,4,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 138959020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).