3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid

C11H19F3N2O4S — CID 83047761

IUPAC3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O4S/c12-11(13,14)3-1-9-21(19,20)16-7-5-15(6-8-16)4-2-10(17)18/h1-9H2,(H,17,18)
InChIKeyGUUBPDVCMYVJNQ-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.75
Rot. Bonds7

About 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid

3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 83047761) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
PubChem CID83047761
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Name3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O4S/c12-11(13,14)3-1-9-21(19,20)16-7-5-15(6-8-16)4-2-10(17)18/h1-9H2,(H,17,18)
InChIKeyGUUBPDVCMYVJNQ-UHFFFAOYSA-N
XLogP0.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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
2,2,3,3-Tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 87075171
2,2-Difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 118343616
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylacetic acid
CID 43362700
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43362701
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 43522261
3-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 43522264
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454934
4,4,4-Trifluoro-3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
CID 63074411
3-[Methyl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylamino]propanoic acid
CID 65685683
Methyl 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoate
CID 78916315
3,3,3-Trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
CID 80996747

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid (CID 83047761) is 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid?
The InChIKey is GUUBPDVCMYVJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c12-11(13,14)3-1-9-21(19,20)16-7-5-15(6-8-16)4-2-10(17)18/h1-9H2,(H,17,18).
What are the key properties of 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid?
3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 332.34 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 83047761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).