1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one

C12H21F2NO2 — CID 122675459

IUPAC1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(O)(C(C)(F)F)CC1
InChIInChI=1S/C12H21F2NO2/c1-10(2,3)9(16)15-7-5-12(17,6-8-15)11(4,13)14/h17H,5-8H2,1-4H3
InChIKeyTUAQZNLSBZXECZ-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.04
Rot. Bonds1

About 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 122675459) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID122675459
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(O)(C(C)(F)F)CC1
InChIInChI=1S/C12H21F2NO2/c1-10(2,3)9(16)15-7-5-12(17,6-8-15)11(4,13)14/h17H,5-8H2,1-4H3
InChIKeyTUAQZNLSBZXECZ-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 22061329
Tert-butyl 4-hydroxy-4-(2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 154720463
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 75392726
1-(4-Ethyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone
CID 59083778
4-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,2-dimethyl-4-oxobutanamide
CID 71236328
2,2,2-Trifluoro-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707610
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 109884515
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 118218351
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118219117
1-[4-(Difluoromethyl)-4-hydroxypiperidin-1-yl]ethanone
CID 118929016
1-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126750059
2,2-Dimethyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidin-1-yl]propan-1-one
CID 126750092

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one (CID 122675459) is 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(O)(C(C)(F)F)CC1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is TUAQZNLSBZXECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-10(2,3)9(16)15-7-5-12(17,6-8-15)11(4,13)14/h17H,5-8H2,1-4H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 249.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122675459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).