2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid

C8H12F3NO4S — CID 79608369

IUPAC2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-3-1-6(2-4-12)5-7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyRZGOIZIDJPZFCD-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.02
Rot. Bonds3

About 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid

2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid (PubChem CID 79608369) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid
PubChem CID79608369
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-3-1-6(2-4-12)5-7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyRZGOIZIDJPZFCD-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Trifluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43361305
[1-(2,2-Difluoroethyl)piperidin-4-yl]acetic acid
CID 45602095
2-[1-(Fluorosulfonyl)piperidin-4-yl]acetic acid
CID 139026729
(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 138979823
1-Trifluoromethanesulfonylpiperidine-4-carboxylic acid
CID 21747792
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid
CID 89032178
(2S)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluoroacetic acid
CID 121438801
2-(1-Cyclopropylsulfonylpiperidin-4-yl)-2-fluoroacetic acid
CID 121438936
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
(1-Methanesulfonyl-piperidin-4-yl)-acetic acid
CID 28280442
1-Difluoromethanesulfonylpiperidine-4-carboxylic acid
CID 28606741
(3R)-1-(difluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 28606760

Frequently Asked Questions

What is the IUPAC name of 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid (CID 79608369) is 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid?
The InChIKey is RZGOIZIDJPZFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-3-1-6(2-4-12)5-7(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid?
2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid has a molecular weight of 275.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).