1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one

C11H19F2NO — CID 142286834

IUPAC1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CC1CCN(C)CC1(F)F
InChIInChI=1S/C11H19F2NO/c1-8(2)10(15)6-9-4-5-14(3)7-11(9,12)13/h8-9H,4-7H2,1-3H3
InChIKeyKQDIMHYOABUAJF-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.19
Rot. Bonds3

About 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one

1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one (PubChem CID 142286834) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one
PubChem CID142286834
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CC1CCN(C)CC1(F)F
InChIInChI=1S/C11H19F2NO/c1-8(2)10(15)6-9-4-5-14(3)7-11(9,12)13/h8-9H,4-7H2,1-3H3
InChIKeyKQDIMHYOABUAJF-UHFFFAOYSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one (CID 142286834) is 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one is CC(C)C(=O)CC1CCN(C)CC1(F)F.
What is the InChIKey of 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one?
The InChIKey is KQDIMHYOABUAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-8(2)10(15)6-9-4-5-14(3)7-11(9,12)13/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one?
1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one has a molecular weight of 219.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methylbutan-2-one is sourced from PubChem (CID 142286834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).