3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid

C11H18F3NO2 — CID 55148445

IUPAC3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCCC1CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-2-8-3-5-15(6-4-8)9(7-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyXQFDKVFFLFBTLT-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.51
Rot. Bonds4

About 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid

3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 55148445) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
PubChem CID55148445
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCCC1CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-2-8-3-5-15(6-4-8)9(7-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyXQFDKVFFLFBTLT-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid (CID 55148445) is 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid is CCC1CCN(C(CC(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is XQFDKVFFLFBTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-2-8-3-5-15(6-4-8)9(7-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid?
3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55148445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).