4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one

C13H23F3N2O — CID 62968608

IUPAC4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one
SMILESCC(C)(C)C(=O)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-12(2,3)11(19)4-5-17-6-8-18(9-7-17)10-13(14,15)16/h4-10H2,1-3H3
InChIKeyXSXVXBDXFOMSSS-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.17
Rot. Bonds4

About 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one

4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one (PubChem CID 62968608) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one
PubChem CID62968608
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one
SMILESCC(C)(C)C(=O)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-12(2,3)11(19)4-5-17-6-8-18(9-7-17)10-13(14,15)16/h4-10H2,1-3H3
InChIKeyXSXVXBDXFOMSSS-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylpiperazin-1-yl)-4,4-dimethylpentan-3-one
CID 62625465
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
4,4-dimethyl-1-thiomorpholin-4-ylpentan-3-one
CID 62624932
2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 114327524
1-(4-but-1-en-2-ylpiperazin-1-yl)-4,4-dimethylpentan-3-one
CID 118358850
2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide
CID 62968267
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
1-methyl-4-(2,2,2-trifluoroethyl)piperazine
CID 23236212
2-amino-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62968090
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-amine
CID 64680572
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
CID 103578357
1-[4-(1-hydroxyethyl)piperidin-1-yl]-4,4-dimethylpentan-3-one
CID 103578354

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one (CID 62968608) is 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one is CC(C)(C)C(=O)CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one?
The InChIKey is XSXVXBDXFOMSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-12(2,3)11(19)4-5-17-6-8-18(9-7-17)10-13(14,15)16/h4-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one?
4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one has a molecular weight of 280.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 62968608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).