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

C13H22F3NO3 — CID 63127165

IUPAC4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-2-3-12(11(18)19)4-6-17(7-5-12)8-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19)
InChIKeyZDCRFLMPQWDNNP-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.53
Rot. Bonds7

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

4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 63127165) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
PubChem CID63127165
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-2-3-12(11(18)19)4-6-17(7-5-12)8-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19)
InChIKeyZDCRFLMPQWDNNP-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid (CID 63127165) is 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid?
The InChIKey is ZDCRFLMPQWDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-2-3-12(11(18)19)4-6-17(7-5-12)8-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19).
What are the key properties of 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid?
4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63127165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).