1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid

C14H23F3N2O3 — CID 171930425

IUPAC1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCCC(N2CCNCC2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O.C2HF3O2/c1-12(2)5-3-4-10(8-12)14-7-6-13-9-11(14)15;3-2(4,5)1(6)7/h10,13H,3-9H2,1-2H3;(H,6,7)
InChIKeyLBYQYDZTPBTANA-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.02
Rot. Bonds1

About 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid

1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 171930425) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID171930425
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCCC(N2CCNCC2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O.C2HF3O2/c1-12(2)5-3-4-10(8-12)14-7-6-13-9-11(14)15;3-2(4,5)1(6)7/h10,13H,3-9H2,1-2H3;(H,6,7)
InChIKeyLBYQYDZTPBTANA-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid (CID 171930425) is 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid is CC1(C)CCCC(N2CCNCC2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LBYQYDZTPBTANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.C2HF3O2/c1-12(2)5-3-4-10(8-12)14-7-6-13-9-11(14)15;3-2(4,5)1(6)7/h10,13H,3-9H2,1-2H3;(H,6,7).
What are the key properties of 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 324.34 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclohexyl)piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).