2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone

C12H20F3NO — CID 20811816

IUPAC2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone
SMILESCC(C)CCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO/c1-9(2)3-4-10-5-7-16(8-6-10)11(17)12(13,14)15/h9-10H,3-8H2,1-2H3
InChIKeyDJLRWUSABRUEEF-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.22
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone (PubChem CID 20811816) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone
PubChem CID20811816
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone
SMILESCC(C)CCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO/c1-9(2)3-4-10-5-7-16(8-6-10)11(17)12(13,14)15/h9-10H,3-8H2,1-2H3
InChIKeyDJLRWUSABRUEEF-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone (CID 20811816) is 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone is CC(C)CCC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone?
The InChIKey is DJLRWUSABRUEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)3-4-10-5-7-16(8-6-10)11(17)12(13,14)15/h9-10H,3-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone has a molecular weight of 251.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 20811816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).