1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride

C15H20BrClF2NO3- — CID 21237785

IUPAC1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride
SMILESCC1CN(CC(O)COc2c(F)cc(Br)cc2F)CC(C)O1.[Cl-]
InChIInChI=1S/C15H20BrF2NO3.ClH/c1-9-5-19(6-10(2)22-9)7-12(20)8-21-15-13(17)3-11(16)4-14(15)18;/h3-4,9-10,12,20H,5-8H2,1-2H3;1H/p-1
InChIKeyPBTGMVJAJNNMLZ-UHFFFAOYSA-M
MW415.68 g/mol
LogP-0.42
Rot. Bonds5

About 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride

1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride (PubChem CID 21237785) has the molecular formula C15H20BrClF2NO3- and a molecular weight of 415.68 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride
PubChem CID21237785
Molecular FormulaC15H20BrClF2NO3-
Molecular Weight415.68 g/mol
Exact Mass414.03
IUPAC Name1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride
SMILESCC1CN(CC(O)COc2c(F)cc(Br)cc2F)CC(C)O1.[Cl-]
InChIInChI=1S/C15H20BrF2NO3.ClH/c1-9-5-19(6-10(2)22-9)7-12(20)8-21-15-13(17)3-11(16)4-14(15)18;/h3-4,9-10,12,20H,5-8H2,1-2H3;1H/p-1
InChIKeyPBTGMVJAJNNMLZ-UHFFFAOYSA-M
XLogP-0.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2,6-difluorophenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415689
1-(4-bromo-3-fluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 59563422
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 19132771
1-(2,5-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 109415726
(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6596232
1-(2,6-dimethylmorpholin-4-yl)-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 21237837
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 7428342
1-(2,6-dimethylmorpholin-4-yl)-3-(3-fluorophenoxy)propan-2-ol
CID 59563430
1-(2,6-dimethoxyphenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 3530693
1-(2-chloro-4-fluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 110884437
(2S)-1-(2,4-dichlorophenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7157659
1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 132585763

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride?
The IUPAC name of 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride (CID 21237785) is 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride is CC1CN(CC(O)COc2c(F)cc(Br)cc2F)CC(C)O1.[Cl-].
What is the InChIKey of 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride?
The InChIKey is PBTGMVJAJNNMLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20BrF2NO3.ClH/c1-9-5-19(6-10(2)22-9)7-12(20)8-21-15-13(17)3-11(16)4-14(15)18;/h3-4,9-10,12,20H,5-8H2,1-2H3;1H/p-1.
What are the key properties of 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride?
1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride has a molecular weight of 415.68 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride is sourced from PubChem (CID 21237785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).