1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C14H25F3N2O2 — CID 87032481

IUPAC1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)(C)CCN1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N2O2/c1-13(2,3)4-5-18-6-8-19(9-7-18)12(20)10-21-11-14(15,16)17/h4-11H2,1-3H3
InChIKeySLZNCFOTUZEFBY-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.15
Rot. Bonds5

About 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 87032481) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID87032481
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)(C)CCN1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N2O2/c1-13(2,3)4-5-18-6-8-19(9-7-18)12(20)10-21-11-14(15,16)17/h4-11H2,1-3H3
InChIKeySLZNCFOTUZEFBY-UHFFFAOYSA-N
XLogP2.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 87032481) is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is CC(C)(C)CCN1CCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is SLZNCFOTUZEFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-13(2,3)4-5-18-6-8-19(9-7-18)12(20)10-21-11-14(15,16)17/h4-11H2,1-3H3.
What are the key properties of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 310.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 87032481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).