2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one

C13H20F3NO2 — CID 146551437

IUPAC2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one
SMILESCC(C)C(=O)C1(C)CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2/c1-9(2)11(19)12(3)4-6-17(7-5-12)10(18)8-13(14,15)16/h9H,4-8H2,1-3H3
InChIKeyQBLVYZDGYYGJBO-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.79
Rot. Bonds3

About 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one

2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one (PubChem CID 146551437) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one
PubChem CID146551437
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one
SMILESCC(C)C(=O)C1(C)CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2/c1-9(2)11(19)12(3)4-6-17(7-5-12)10(18)8-13(14,15)16/h9H,4-8H2,1-3H3
InChIKeyQBLVYZDGYYGJBO-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one (CID 146551437) is 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one is CC(C)C(=O)C1(C)CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one?
The InChIKey is QBLVYZDGYYGJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-9(2)11(19)12(3)4-6-17(7-5-12)10(18)8-13(14,15)16/h9H,4-8H2,1-3H3.
What are the key properties of 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one?
2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one has a molecular weight of 279.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 146551437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).