2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid

C14H22F3NO3 — CID 60918346

IUPAC2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCCC(CC)(CC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-3-13(4-2,12(20)21)8-11(19)18-7-5-6-10(9-18)14(15,16)17/h10H,3-9H2,1-2H3,(H,20,21)
InChIKeyZZQKTKGQQAHWKN-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.07
Rot. Bonds5

About 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid

2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid (PubChem CID 60918346) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
PubChem CID60918346
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCCC(CC)(CC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-3-13(4-2,12(20)21)8-11(19)18-7-5-6-10(9-18)14(15,16)17/h10H,3-9H2,1-2H3,(H,20,21)
InChIKeyZZQKTKGQQAHWKN-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid (CID 60918346) is 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid is CCC(CC)(CC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The InChIKey is ZZQKTKGQQAHWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-3-13(4-2,12(20)21)8-11(19)18-7-5-6-10(9-18)14(15,16)17/h10H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid?
2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid has a molecular weight of 309.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 60918346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).