1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one

C10H18F2N2O3S — CID 49070293

IUPAC1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CCN(CC(F)F)CC1)S(C)(=O)=O
InChIInChI=1S/C10H18F2N2O3S/c1-8(18(2,16)17)10(15)14-5-3-13(4-6-14)7-9(11)12/h8-9H,3-7H2,1-2H3
InChIKeyJRRBYALEMVUPIF-UHFFFAOYSA-N
MW284.33 g/mol
LogP-0.17
Rot. Bonds4

About 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one

1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 49070293) has the molecular formula C10H18F2N2O3S and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID49070293
Molecular FormulaC10H18F2N2O3S
Molecular Weight284.33 g/mol
Exact Mass284.10
IUPAC Name1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CCN(CC(F)F)CC1)S(C)(=O)=O
InChIInChI=1S/C10H18F2N2O3S/c1-8(18(2,16)17)10(15)14-5-3-13(4-6-14)7-9(11)12/h8-9H,3-7H2,1-2H3
InChIKeyJRRBYALEMVUPIF-UHFFFAOYSA-N
XLogP-0.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one (CID 49070293) is 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one is CC(C(=O)N1CCN(CC(F)F)CC1)S(C)(=O)=O.
What is the InChIKey of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is JRRBYALEMVUPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O3S/c1-8(18(2,16)17)10(15)14-5-3-13(4-6-14)7-9(11)12/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one?
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 284.33 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 49070293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).