1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one

C14H17F2NO — CID 79407297

IUPAC1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
SMILESCC1C(=O)CCN(Cc2cc(F)ccc2F)C1C
InChIInChI=1S/C14H17F2NO/c1-9-10(2)17(6-5-14(9)18)8-11-7-12(15)3-4-13(11)16/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyCEMWNNUBSKUXJN-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.76
Rot. Bonds2

About 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one

1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one (PubChem CID 79407297) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
PubChem CID79407297
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
SMILESCC1C(=O)CCN(Cc2cc(F)ccc2F)C1C
InChIInChI=1S/C14H17F2NO/c1-9-10(2)17(6-5-14(9)18)8-11-7-12(15)3-4-13(11)16/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyCEMWNNUBSKUXJN-UHFFFAOYSA-N
XLogP2.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one (CID 79407297) is 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one is CC1C(=O)CCN(Cc2cc(F)ccc2F)C1C.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one?
The InChIKey is CEMWNNUBSKUXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-9-10(2)17(6-5-14(9)18)8-11-7-12(15)3-4-13(11)16/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one?
1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one has a molecular weight of 253.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2,3-dimethylpiperidin-4-one is sourced from PubChem (CID 79407297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).