1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone

C13H23F2NO — CID 129181426

IUPAC1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone
SMILESCC1(C)CCN(C(C)(C)C)CC1C(=O)C(F)F
InChIInChI=1S/C13H23F2NO/c1-12(2,3)16-7-6-13(4,5)9(8-16)10(17)11(14)15/h9,11H,6-8H2,1-5H3
InChIKeyWGNHOYPAHPEWQF-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.97
Rot. Bonds2

About 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone

1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone (PubChem CID 129181426) has the molecular formula C13H23F2NO and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone
PubChem CID129181426
Molecular FormulaC13H23F2NO
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC Name1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone
SMILESCC1(C)CCN(C(C)(C)C)CC1C(=O)C(F)F
InChIInChI=1S/C13H23F2NO/c1-12(2,3)16-7-6-13(4,5)9(8-16)10(17)11(14)15/h9,11H,6-8H2,1-5H3
InChIKeyWGNHOYPAHPEWQF-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone (CID 129181426) is 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone is CC1(C)CCN(C(C)(C)C)CC1C(=O)C(F)F.
What is the InChIKey of 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone?
The InChIKey is WGNHOYPAHPEWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO/c1-12(2,3)16-7-6-13(4,5)9(8-16)10(17)11(14)15/h9,11H,6-8H2,1-5H3.
What are the key properties of 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone?
1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone has a molecular weight of 247.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4,4-dimethylpiperidin-3-yl)-2,2-difluoroethanone is sourced from PubChem (CID 129181426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).