2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid

C11H18F3NO4S — CID 83068027

IUPAC2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c12-11(13,14)4-2-6-20(18,19)15-5-1-3-9(8-15)7-10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyGHDZTKJJMBJPEP-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.85
Rot. Bonds6

About 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid

2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid (PubChem CID 83068027) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid
PubChem CID83068027
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c12-11(13,14)4-2-6-20(18,19)15-5-1-3-9(8-15)7-10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyGHDZTKJJMBJPEP-UHFFFAOYSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 163295587
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
3-[1-(Trifluoromethylsulfonyl)piperidin-4-yl]propanoic acid
CID 62216133
3-[1-(Difluoromethylsulfonyl)piperidin-4-yl]propanoic acid
CID 62217676
2-[1-(Trifluoromethylsulfonyl)piperidin-3-yl]acetic acid
CID 62689060
2-[1-(Difluoromethylsulfonyl)piperidin-3-yl]acetic acid
CID 62690255
1-(Difluoromethylsulfonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125514
4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 65533660
3-[1-(4,4,4-Trifluorobutylsulfonyl)piperidin-3-yl]propanoic acid
CID 83047004
3-[1-(4,4,4-Trifluorobutylsulfonyl)piperidin-2-yl]propanoic acid
CID 83047133

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid (CID 83068027) is 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid?
The InChIKey is GHDZTKJJMBJPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c12-11(13,14)4-2-6-20(18,19)15-5-1-3-9(8-15)7-10(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid?
2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid has a molecular weight of 317.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 83068027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).