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

C12H21F3N2O — CID 66455545

IUPAC3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one
SMILESCC(=O)C(C)(C)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-10(18)11(2,3)8-16-4-6-17(7-5-16)9-12(13,14)15/h4-9H2,1-3H3
InChIKeyPPXHEYYVXLRTJZ-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.78
Rot. Bonds4

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

3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one (PubChem CID 66455545) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one
PubChem CID66455545
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one
SMILESCC(=O)C(C)(C)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-10(18)11(2,3)8-16-4-6-17(7-5-16)9-12(13,14)15/h4-9H2,1-3H3
InChIKeyPPXHEYYVXLRTJZ-UHFFFAOYSA-N
XLogP1.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one (CID 66455545) is 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one is CC(=O)C(C)(C)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one?
The InChIKey is PPXHEYYVXLRTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-10(18)11(2,3)8-16-4-6-17(7-5-16)9-12(13,14)15/h4-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one?
3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one has a molecular weight of 266.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one is sourced from PubChem (CID 66455545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).