1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid

C11H18F3NO3 — CID 61490946

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8-18-7-1-4-15-5-2-9(3-6-15)10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyXFIGDAYSLYCVDP-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.75
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid

1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid (PubChem CID 61490946) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
PubChem CID61490946
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8-18-7-1-4-15-5-2-9(3-6-15)10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyXFIGDAYSLYCVDP-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 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid (CID 61490946) is 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The InChIKey is XFIGDAYSLYCVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c12-11(13,14)8-18-7-1-4-15-5-2-9(3-6-15)10(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic 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 1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 61490946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).