3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid

C12H20F3NO3 — CID 62217365

IUPAC3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)9-19-8-7-16-5-3-10(4-6-16)1-2-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyREMOUUKPZPJVQF-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.14
Rot. Bonds7

About 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid

3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid (PubChem CID 62217365) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid
PubChem CID62217365
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)9-19-8-7-16-5-3-10(4-6-16)1-2-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyREMOUUKPZPJVQF-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.14
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
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-(morpholin-4-ylmethyl)nonanoic acid
CID 89220131
Ethyl 1-propan-2-yl-4-(trifluoromethyl)piperidine-2-carboxylate
CID 141674487
6-Morpholin-4-ylhexanoic acid;2,2,2-trifluoroacetic acid
CID 176177301
3-[1-(2,2,2-Trifluoroethoxycarbonyl)piperidin-4-yl]propanoic acid
CID 55049464
2-[1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidin-3-yl]acetic acid
CID 55105239
1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidine-3-carboxylic acid
CID 61490507
1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
CID 61490508
1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidine-2-carboxylic acid
CID 61490509
3-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid
CID 61707120
3-[1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid
CID 61707699
3-[1-(2,2-Difluoroethyl)piperidin-4-yl]propanoic acid
CID 62217178

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid (CID 62217365) is 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid?
The InChIKey is REMOUUKPZPJVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c13-12(14,15)9-19-8-7-16-5-3-10(4-6-16)1-2-11(17)18/h10H,1-9H2,(H,17,18).
What are the key properties of 3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid?
3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-yl]propanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.14, 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-4-yl]propanoic acid is sourced from PubChem (CID 62217365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).