2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid

C9H14F3NO4S — CID 54947178

IUPAC2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-6(8(14)15)18(16,17)13-4-2-3-7(5-13)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyGHKNBUHAYKASHK-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.06
Rot. Bonds3

About 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid

2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid (PubChem CID 54947178) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
PubChem CID54947178
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-6(8(14)15)18(16,17)13-4-2-3-7(5-13)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyGHKNBUHAYKASHK-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,4-Difluoropiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 59634308
2-(4,4-Difluoropiperidin-1-yl)sulfinyl-2-methylpropanoic acid
CID 89575627
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
3-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 60917680
2-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylacetic acid
CID 60917775
Methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
CID 61460738
4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 65533660
2-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 65534824
2-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylacetic acid
CID 65535213
3-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 65535994
3-[1-(4,4,4-Trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid
CID 83047134
1-(4,4,4-Trifluorobutylsulfonyl)piperidine-4-carboxylic acid
CID 83068248

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid (CID 54947178) is 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid?
The InChIKey is GHKNBUHAYKASHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-6(8(14)15)18(16,17)13-4-2-3-7(5-13)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid?
2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid has a molecular weight of 289.27 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 54947178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).