2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid

C8H14F2N2O4S — CID 62309663

IUPAC2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H14F2N2O4S/c1-6(7(13)14)11-2-4-12(5-3-11)17(15,16)8(9)10/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyIHZNGWAKTXMREM-UHFFFAOYSA-N
MW272.27 g/mol
LogP-0.37
Rot. Bonds4

About 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid

2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 62309663) has the molecular formula C8H14F2N2O4S and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
PubChem CID62309663
Molecular FormulaC8H14F2N2O4S
Molecular Weight272.27 g/mol
Exact Mass272.06
IUPAC Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H14F2N2O4S/c1-6(7(13)14)11-2-4-12(5-3-11)17(15,16)8(9)10/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyIHZNGWAKTXMREM-UHFFFAOYSA-N
XLogP-0.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid (CID 62309663) is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The InChIKey is IHZNGWAKTXMREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O4S/c1-6(7(13)14)11-2-4-12(5-3-11)17(15,16)8(9)10/h6,8H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 272.27 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62309663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).