1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C15H18Cl3NO2 — CID 1293391

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H18Cl3NO2/c1-9-4-3-5-10(2)19(9)15(20)8-21-14-7-12(17)11(16)6-13(14)18/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10+
InChIKeyDYMCAIOHJYVQGI-AOOOYVTPSA-N
MW350.67 g/mol
LogP4.82
Rot. Bonds3

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 1293391) has the molecular formula C15H18Cl3NO2 and a molecular weight of 350.67 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID1293391
Molecular FormulaC15H18Cl3NO2
Molecular Weight350.67 g/mol
Exact Mass349.04
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H18Cl3NO2/c1-9-4-3-5-10(2)19(9)15(20)8-21-14-7-12(17)11(16)6-13(14)18/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10+
InChIKeyDYMCAIOHJYVQGI-AOOOYVTPSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.67
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885314
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-(2,4-difluorophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42891275
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-methylbenzamide
CID 46681061
2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2203457
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile
CID 7893254
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 107224280
2-[2-(aminomethyl)phenoxy]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 30080646
1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119492518
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2387502

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 1293391) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is DYMCAIOHJYVQGI-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H18Cl3NO2/c1-9-4-3-5-10(2)19(9)15(20)8-21-14-7-12(17)11(16)6-13(14)18/h6-7,9-10H,3-5,8H2,1-2H3/t9-,10+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 350.67 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 1293391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).