3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid

C13H22F3NO3 — CID 62218065

IUPAC3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)10-20-9-1-6-17-7-4-11(5-8-17)2-3-12(18)19/h11H,1-10H2,(H,18,19)
InChIKeyZTTHOHKKBXMKDW-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.53
Rot. Bonds8

About 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid

3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid (PubChem CID 62218065) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid
PubChem CID62218065
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)10-20-9-1-6-17-7-4-11(5-8-17)2-3-12(18)19/h11H,1-10H2,(H,18,19)
InChIKeyZTTHOHKKBXMKDW-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid (CID 62218065) is 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid?
The InChIKey is ZTTHOHKKBXMKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c14-13(15,16)10-20-9-1-6-17-7-4-11(5-8-17)2-3-12(18)19/h11H,1-10H2,(H,18,19).
What are the key properties of 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid?
3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid has a molecular weight of 297.32 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62218065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).