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

C13H22F3NO2 — CID 55158920

IUPAC3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCCC1(CC)CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-12(4-2)5-7-17(8-6-12)10(9-11(18)19)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyXGERZPDXNIQDLJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.29
Rot. Bonds5

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

3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 55158920) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
PubChem CID55158920
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCCC1(CC)CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-12(4-2)5-7-17(8-6-12)10(9-11(18)19)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyXGERZPDXNIQDLJ-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 63124923
4,4,4-Trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid
CID 90023610
3-(4,4-Difluoropiperidin-1-yl)-2,2-dimethylpropionic acid
CID 116991215
1-(1,1,1-Trifluoropropan-2-yl)piperidine-4-carboxylic acid
CID 121379714
4-Methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 175595983
(2S)-4,4-difluoro-1-(2-fluoroethyl)-2,3-dimethylpiperidine-3-carboxylic acid
CID 176018868
2-Ethyl-2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid
CID 55055361
2-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylbutanoic acid
CID 55055409
2-Ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid
CID 55055456
2-Methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid
CID 55142133
4,4,4-Trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid
CID 55145947
4,4,4-Trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid
CID 55147866

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid (CID 55158920) is 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid is CCC1(CC)CCN(C(CC(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is XGERZPDXNIQDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-12(4-2)5-7-17(8-6-12)10(9-11(18)19)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid?
3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 281.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55158920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).