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

C12H20F3NO — CID 146551838

IUPAC2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one
SMILESCC(C)C(=O)C1(C)CCCN(CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-9(2)10(17)11(3)5-4-6-16(7-11)8-12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyDHNKBDQFXUTHJV-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.88
Rot. Bonds3

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

2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one (PubChem CID 146551838) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one
PubChem CID146551838
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one
SMILESCC(C)C(=O)C1(C)CCCN(CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-9(2)10(17)11(3)5-4-6-16(7-11)8-12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyDHNKBDQFXUTHJV-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one (CID 146551838) is 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one is CC(C)C(=O)C1(C)CCCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one?
The InChIKey is DHNKBDQFXUTHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)10(17)11(3)5-4-6-16(7-11)8-12(13,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one?
2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]propan-1-one is sourced from PubChem (CID 146551838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).