2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one

C12H21F3N2O3S — CID 126750288

IUPAC2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3S/c1-11(2,3)10(18)16-5-7-17(8-6-16)21(19,20)9-4-12(13,14)15/h4-9H2,1-3H3
InChIKeyMWGDUJCTAJLYPF-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.46
Rot. Bonds3

About 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 126750288) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
PubChem CID126750288
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3S/c1-11(2,3)10(18)16-5-7-17(8-6-16)21(19,20)9-4-12(13,14)15/h4-9H2,1-3H3
InChIKeyMWGDUJCTAJLYPF-UHFFFAOYSA-N
XLogP1.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one (CID 126750288) is 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is MWGDUJCTAJLYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c1-11(2,3)10(18)16-5-7-17(8-6-16)21(19,20)9-4-12(13,14)15/h4-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 330.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 126750288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).