2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one

C12H20F3NO — CID 176833520

IUPAC2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one
SMILESCC1CC(C(F)(F)F)CNC1C(=O)C(C)(C)C
InChIInChI=1S/C12H20F3NO/c1-7-5-8(12(13,14)15)6-16-9(7)10(17)11(2,3)4/h7-9,16H,5-6H2,1-4H3
InChIKeyHDIVHNSCMQVNLF-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.78
Rot. Bonds1

About 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one

2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one (PubChem CID 176833520) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one
PubChem CID176833520
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one
SMILESCC1CC(C(F)(F)F)CNC1C(=O)C(C)(C)C
InChIInChI=1S/C12H20F3NO/c1-7-5-8(12(13,14)15)6-16-9(7)10(17)11(2,3)4/h7-9,16H,5-6H2,1-4H3
InChIKeyHDIVHNSCMQVNLF-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one (CID 176833520) is 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one is CC1CC(C(F)(F)F)CNC1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one?
The InChIKey is HDIVHNSCMQVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-7-5-8(12(13,14)15)6-16-9(7)10(17)11(2,3)4/h7-9,16H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one?
2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one is sourced from PubChem (CID 176833520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).