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

C11H19F3N2O4S — CID 83047135

IUPAC2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-9(10(17)18)15-4-6-16(7-5-15)21(19,20)8-2-3-11(12,13)14/h9H,2-8H2,1H3,(H,17,18)
InChIKeyVBJHKFZBEMSTHR-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.75
Rot. Bonds6

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

2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 83047135) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
PubChem CID83047135
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-9(10(17)18)15-4-6-16(7-5-15)21(19,20)8-2-3-11(12,13)14/h9H,2-8H2,1H3,(H,17,18)
InChIKeyVBJHKFZBEMSTHR-UHFFFAOYSA-N
XLogP0.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 43362702
2,2-Difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 118343616
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43362701
2-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 55058120
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454934
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 62309663
2-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
CID 83067954
2-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
CID 83068025
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]acetic acid
CID 83068611
2-[2-(Dimethylamino)ethyl-(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
CID 107424581
2-[4-[2-(Trifluoromethylsulfanyl)ethyl]piperazin-1-yl]propanoic acid
CID 113544034
4-(ethylsulfonyl)-1-Piperazineacetic acid
CID 28705094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid (CID 83047135) is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid?
The InChIKey is VBJHKFZBEMSTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c1-9(10(17)18)15-4-6-16(7-5-15)21(19,20)8-2-3-11(12,13)14/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid?
2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 332.34 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 83047135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).