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

C13H22F3NO3 — CID 81046379

IUPAC3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-10(7-12(18)19)11-3-2-4-17(8-11)5-6-20-9-13(14,15)16/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyNMRVTGZHCCZZKR-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.39
Rot. Bonds7

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

3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid (PubChem CID 81046379) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid
PubChem CID81046379
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-10(7-12(18)19)11-3-2-4-17(8-11)5-6-20-9-13(14,15)16/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyNMRVTGZHCCZZKR-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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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Related Compounds

4,4,5,5,6,6,7,7,7-Nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid
CID 89220130
Ethyl 3-(3-fluoro-1-methylpiperidin-3-yl)propanoate
CID 155238126
Ethyl 7-[3,3-difluoro-5-(hydroxymethyl)piperidin-1-yl]heptanoate
CID 176680307
3-[1-(2,2-Difluoroethyl)piperidin-3-yl]propanoic acid
CID 61707114
3-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid
CID 61707120
3-[1-(2,2,2-Trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid
CID 61707673
3-[1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid
CID 61707699
3-[1-(2,2,2-Trifluoroethyl)piperidin-3-yl]propanoic acid
CID 61707881
3-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid
CID 62217365
2-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-3-yl]acetic acid
CID 62691135
3-Ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylic acid
CID 63137173
3-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylic acid
CID 63140745

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid (CID 81046379) is 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(CCOCC(F)(F)F)C1.
What is the InChIKey of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid?
The InChIKey is NMRVTGZHCCZZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-10(7-12(18)19)11-3-2-4-17(8-11)5-6-20-9-13(14,15)16/h10-11H,2-9H2,1H3,(H,18,19).
What are the key properties of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid?
3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid has a molecular weight of 297.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).