2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one

C13H23F3N2O — CID 58171970

IUPAC2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCNC(C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C13H23F3N2O/c1-5-9(12(2,3)4)11(19)18-7-6-17-10(8-18)13(14,15)16/h9-10,17H,5-8H2,1-4H3
InChIKeyVQXFERSBBPLJNX-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.42
Rot. Bonds2

About 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one

2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one (PubChem CID 58171970) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one
PubChem CID58171970
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCNC(C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C13H23F3N2O/c1-5-9(12(2,3)4)11(19)18-7-6-17-10(8-18)13(14,15)16/h9-10,17H,5-8H2,1-4H3
InChIKeyVQXFERSBBPLJNX-UHFFFAOYSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one (CID 58171970) is 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one is CCC(C(=O)N1CCNC(C(F)(F)F)C1)C(C)(C)C.
What is the InChIKey of 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one?
The InChIKey is VQXFERSBBPLJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-5-9(12(2,3)4)11(19)18-7-6-17-10(8-18)13(14,15)16/h9-10,17H,5-8H2,1-4H3.
What are the key properties of 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one?
2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,3-dimethyl-1-[3-(trifluoromethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 58171970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).