3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one

C13H14F3NO — CID 66973282

IUPAC3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one
SMILESCC1(C)CCC(c2ccc(F)c(F)c2F)NC1=O
InChIInChI=1S/C13H14F3NO/c1-13(2)6-5-9(17-12(13)18)7-3-4-8(14)11(16)10(7)15/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyYJGPVCZTTWQDQB-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.08
Rot. Bonds1

About 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one

3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one (PubChem CID 66973282) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one
PubChem CID66973282
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one
SMILESCC1(C)CCC(c2ccc(F)c(F)c2F)NC1=O
InChIInChI=1S/C13H14F3NO/c1-13(2)6-5-9(17-12(13)18)7-3-4-8(14)11(16)10(7)15/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyYJGPVCZTTWQDQB-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one?
The IUPAC name of 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one (CID 66973282) is 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one?
The canonical SMILES for 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one is CC1(C)CCC(c2ccc(F)c(F)c2F)NC1=O.
What is the InChIKey of 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one?
The InChIKey is YJGPVCZTTWQDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-13(2)6-5-9(17-12(13)18)7-3-4-8(14)11(16)10(7)15/h3-4,9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one?
3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one has a molecular weight of 257.25 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2,3,4-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 66973282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).