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

C9H14F3NO4S — CID 60917680

IUPAC3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7-2-1-4-13(6-7)18(16,17)5-3-8(14)15/h7H,1-6H2,(H,14,15)
InChIKeyVUTIKMSKHUOIMZ-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.07
Rot. Bonds4

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

3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid (PubChem CID 60917680) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
PubChem CID60917680
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7-2-1-4-13(6-7)18(16,17)5-3-8(14)15/h7H,1-6H2,(H,14,15)
InChIKeyVUTIKMSKHUOIMZ-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
2-(4,4-Difluoropiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 59634308
2,2,3,3,4,4-Hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid
CID 123342681
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
2-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 54947178
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid (CID 60917680) is 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid?
The InChIKey is VUTIKMSKHUOIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)7-2-1-4-13(6-7)18(16,17)5-3-8(14)15/h7H,1-6H2,(H,14,15).
What are the key properties of 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid?
3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid has a molecular weight of 289.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 60917680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).