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

C13H22F3NO3 — CID 63126135

IUPAC4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-2-12(11(18)19)4-7-17(8-5-12)6-3-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19)
InChIKeyDJINJPTXIRYDMP-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.53
Rot. Bonds7

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

4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid (PubChem CID 63126135) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
PubChem CID63126135
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-2-12(11(18)19)4-7-17(8-5-12)6-3-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19)
InChIKeyDJINJPTXIRYDMP-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'}

Analyze 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-(3-hydroxypropyl)piperidine-4-carboxylate
CID 43392874
Ethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 19622894
Ethyl 1-(3,3,3-trifluoropropyl)piperidine-4-carboxylate
CID 59334005
4-Methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 63124923
4-Ethoxycarbonyl-4-ethylpiperidine trifluoroacetate
CID 66988009
Ethyl 4-ethyl-1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
CID 66988010
Ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate
CID 67263556
Ethyl 4-fluoro-1-methylpiperidine-4-carboxylate
CID 70641647
Ethyl 1-(2,2-dimethylpropyl)-4-fluoropiperidine-4-carboxylate
CID 117934860
Ethyl 1-ethyl-4-fluoropiperidine-4-carboxylate
CID 117937393
Ethyl 1-(1,1,1-trifluoropropan-2-yl)piperidine-4-carboxylate
CID 121379718
4-(Difluoromethyl)-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid
CID 156138508

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid (CID 63126135) is 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The InChIKey is DJINJPTXIRYDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-2-12(11(18)19)4-7-17(8-5-12)6-3-9-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]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-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63126135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).