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

C10H17F3N2O4S — CID 83068611

IUPAC2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c11-10(12,13)2-1-7-20(18,19)15-5-3-14(4-6-15)8-9(16)17/h1-8H2,(H,16,17)
InChIKeyCURSLYPJOLUYRP-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.36
Rot. Bonds6

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

2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid (PubChem CID 83068611) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid
PubChem CID83068611
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c11-10(12,13)2-1-7-20(18,19)15-5-3-14(4-6-15)8-9(16)17/h1-8H2,(H,16,17)
InChIKeyCURSLYPJOLUYRP-UHFFFAOYSA-N
XLogP0.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid (CID 83068611) is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid?
The InChIKey is CURSLYPJOLUYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4S/c11-10(12,13)2-1-7-20(18,19)15-5-3-14(4-6-15)8-9(16)17/h1-8H2,(H,16,17).
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid?
2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]acetic acid has a molecular weight of 318.32 g/mol, XLogP of 0.36, 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]acetic acid is sourced from PubChem (CID 83068611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).