3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one

C12H20F3NO — CID 60650597

IUPAC3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one
SMILESCC(C)(C)C(=O)CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-11(2,3)10(17)8-16-6-4-5-9(7-16)12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyRANMCUDBEUWPKS-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.88
Rot. Bonds2

About 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one

3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one (PubChem CID 60650597) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one
PubChem CID60650597
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one
SMILESCC(C)(C)C(=O)CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-11(2,3)10(17)8-16-6-4-5-9(7-16)12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyRANMCUDBEUWPKS-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one (CID 60650597) is 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one is CC(C)(C)C(=O)CN1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one?
The InChIKey is RANMCUDBEUWPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-11(2,3)10(17)8-16-6-4-5-9(7-16)12(13,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one?
3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one has a molecular weight of 251.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-2-one is sourced from PubChem (CID 60650597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).