3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid

C12H20F3NO3 — CID 81046081

IUPAC3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(CCOC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-9(7-11(17)18)10-3-2-4-16(8-10)5-6-19-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyZMODRUKEJRVABP-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.35
Rot. Bonds6

About 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid

3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid (PubChem CID 81046081) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid
PubChem CID81046081
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(CCOC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-9(7-11(17)18)10-3-2-4-16(8-10)5-6-19-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyZMODRUKEJRVABP-UHFFFAOYSA-N
XLogP2.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid (CID 81046081) is 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(CCOC(F)(F)F)C1.
What is the InChIKey of 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid?
The InChIKey is ZMODRUKEJRVABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-9(7-11(17)18)10-3-2-4-16(8-10)5-6-19-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid?
3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).