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

C12H20F3NO4S — CID 83047134

IUPAC3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c13-12(14,15)6-1-9-21(19,20)16-7-4-10(5-8-16)2-3-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyRLSXXZAQNGQPIQ-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.24
Rot. Bonds7

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

3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid (PubChem CID 83047134) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid
PubChem CID83047134
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c13-12(14,15)6-1-9-21(19,20)16-7-4-10(5-8-16)2-3-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyRLSXXZAQNGQPIQ-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic 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

(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 163295587
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
2-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 54947178
3-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 60917680
3-[1-(Difluoromethylsulfonyl)piperidin-3-yl]propanoic acid
CID 61706133
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
4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 65533660
2-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 65534824
3-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 65535994

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid (CID 83047134) is 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid?
The InChIKey is RLSXXZAQNGQPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c13-12(14,15)6-1-9-21(19,20)16-7-4-10(5-8-16)2-3-11(17)18/h10H,1-9H2,(H,17,18).
What are the key properties of 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid?
3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid has a molecular weight of 331.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 83047134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).