2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid

C11H18F3NO3 — CID 62691135

IUPAC2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8-18-5-4-15-3-1-2-9(7-15)6-10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyQQLXIKPPEWPJEY-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.75
Rot. Bonds6

About 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid

2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid (PubChem CID 62691135) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid
PubChem CID62691135
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8-18-5-4-15-3-1-2-9(7-15)6-10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyQQLXIKPPEWPJEY-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.75
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 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid (CID 62691135) is 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(CCOCC(F)(F)F)C1.
What is the InChIKey of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid?
The InChIKey is QQLXIKPPEWPJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c12-11(13,14)8-18-5-4-15-3-1-2-9(7-15)6-10(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid?
2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid has a molecular weight of 269.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 62691135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).