3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one

C13H23F3N2O — CID 90142666

IUPAC3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-12(2,3)10-11(19)18-8-6-17(7-9-18)5-4-13(14,15)16/h4-10H2,1-3H3
InChIKeyJINRGYZYOGDXJF-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.52
Rot. Bonds3

About 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one (PubChem CID 90142666) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one
PubChem CID90142666
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-12(2,3)10-11(19)18-8-6-17(7-9-18)5-4-13(14,15)16/h4-10H2,1-3H3
InChIKeyJINRGYZYOGDXJF-UHFFFAOYSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 71782653
2-[(2-methylpropan-2-yl)oxy]-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethanone
CID 90142571
ethyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 171145567
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 113221901
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 71788571
N-cyclopropyl-2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]acetamide
CID 110709709
1-tert-butyl-4-(3,3,3-trifluoropropyl)piperazine
CID 59520016
ethane;1-methyl-4-(3,3,3-trifluoropropyl)piperazine
CID 145006572

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one (CID 90142666) is 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one?
The InChIKey is JINRGYZYOGDXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-12(2,3)10-11(19)18-8-6-17(7-9-18)5-4-13(14,15)16/h4-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 90142666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).