(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

C16H22BrF2NO2 — CID 6596232

IUPAC(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCC[C@H](C)N1C[C@H](O)COc1c(F)cc(Br)cc1F
InChIInChI=1S/C16H22BrF2NO2/c1-10-4-3-5-11(2)20(10)8-13(21)9-22-16-14(18)6-12(17)7-15(16)19/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyJMYQPHVQYYQNOG-GVXVVHGQSA-N
MW378.26 g/mol
LogP3.73
Rot. Bonds5

About (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 6596232) has the molecular formula C16H22BrF2NO2 and a molecular weight of 378.26 g/mol. Its IUPAC name is (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID6596232
Molecular FormulaC16H22BrF2NO2
Molecular Weight378.26 g/mol
Exact Mass377.08
IUPAC Name(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCC[C@H](C)N1C[C@H](O)COc1c(F)cc(Br)cc1F
InChIInChI=1S/C16H22BrF2NO2/c1-10-4-3-5-11(2)20(10)8-13(21)9-22-16-14(18)6-12(17)7-15(16)19/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyJMYQPHVQYYQNOG-GVXVVHGQSA-N
XLogP3.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 51678289
1-(4-bromo-2,6-difluorophenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415689
1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride
CID 21237785
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 132585763
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6981695
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
1-(4-bromo-2,6-difluorophenoxy)-3-(2-cyclobutylbenzimidazol-1-yl)propan-2-ol
CID 138961224
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 11863217
1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 6596232) is (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is C[C@H]1CCC[C@H](C)N1C[C@H](O)COc1c(F)cc(Br)cc1F.
What is the InChIKey of (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is JMYQPHVQYYQNOG-GVXVVHGQSA-N. The full InChI is InChI=1S/C16H22BrF2NO2/c1-10-4-3-5-11(2)20(10)8-13(21)9-22-16-14(18)6-12(17)7-15(16)19/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3/t10-,11-,13-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 378.26 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 6596232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).