2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid

C13H16F3NO4S — CID 174421887

IUPAC2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCCCC1c1ccsc1
InChIInChI=1S/C11H15NO2S.C2HF3O2/c13-11(14)7-12-5-2-1-3-10(12)9-4-6-15-8-9;3-2(4,5)1(6)7/h4,6,8,10H,1-3,5,7H2,(H,13,14);(H,6,7)
InChIKeyHWHDLHJIELMXDA-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.99
Rot. Bonds3

About 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 174421887) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID174421887
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC Name2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCCCC1c1ccsc1
InChIInChI=1S/C11H15NO2S.C2HF3O2/c13-11(14)7-12-5-2-1-3-10(12)9-4-6-15-8-9;3-2(4,5)1(6)7/h4,6,8,10H,1-3,5,7H2,(H,13,14);(H,6,7)
InChIKeyHWHDLHJIELMXDA-UHFFFAOYSA-N
XLogP2.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-((r)-2-Methyl-4-((r)-thiophen-2-yl(3-(trifluoromethyl)phenyl)methyl)-piperazin-1-yl)acetic acid
CID 25063653
2-[2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063652
2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063654
2-[(2R)-2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68928001
2-[2-Methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68929606
2-[(2R)-2-methyl-4-[(S)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68932992
2-[2-methyl-4-[(S)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68932996
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetate
CID 169113195
2,2,2-Trifluoroethyl 2-(5-methyl-2-thiophen-3-ylpiperidin-1-yl)-2-oxoacetate
CID 169113789
2-[2-Thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257795
2-[1-(3-Methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265810
2-[1-Thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265960

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 174421887) is 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCCCC1c1ccsc1.
What is the InChIKey of 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HWHDLHJIELMXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S.C2HF3O2/c13-11(14)7-12-5-2-1-3-10(12)9-4-6-15-8-9;3-2(4,5)1(6)7/h4,6,8,10H,1-3,5,7H2,(H,13,14);(H,6,7).
What are the key properties of 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 339.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-3-ylpiperidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174421887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).