1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone

C17H23F3NO+ — CID 160701803

IUPAC1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone
SMILESCc1cccc(C(F)(F)F)c1CC(=O)C1CCCC[N+]1(C)C
InChIInChI=1S/C17H23F3NO/c1-12-7-6-8-14(17(18,19)20)13(12)11-16(22)15-9-4-5-10-21(15,2)3/h6-8,15H,4-5,9-11H2,1-3H3/q+1
InChIKeyRQSCISDMDBWMIU-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.75
Rot. Bonds3

About 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone

1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone (PubChem CID 160701803) has the molecular formula C17H23F3NO+ and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone
PubChem CID160701803
Molecular FormulaC17H23F3NO+
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone
SMILESCc1cccc(C(F)(F)F)c1CC(=O)C1CCCC[N+]1(C)C
InChIInChI=1S/C17H23F3NO/c1-12-7-6-8-14(17(18,19)20)13(12)11-16(22)15-9-4-5-10-21(15,2)3/h6-8,15H,4-5,9-11H2,1-3H3/q+1
InChIKeyRQSCISDMDBWMIU-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone (CID 160701803) is 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone is Cc1cccc(C(F)(F)F)c1CC(=O)C1CCCC[N+]1(C)C.
What is the InChIKey of 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RQSCISDMDBWMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3NO/c1-12-7-6-8-14(17(18,19)20)13(12)11-16(22)15-9-4-5-10-21(15,2)3/h6-8,15H,4-5,9-11H2,1-3H3/q+1.
What are the key properties of 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone?
1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone has a molecular weight of 314.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160701803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).