4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid

C11H18F3NO2 — CID 90023610

IUPAC4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid
SMILESCC1CCN(C(C(=O)O)C(C)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-7-3-5-15(6-4-7)9(10(16)17)8(2)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyBMGHUEVORSKPFO-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.37
Rot. Bonds3

About 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid

4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid (PubChem CID 90023610) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid
PubChem CID90023610
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid
SMILESCC1CCN(C(C(=O)O)C(C)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-7-3-5-15(6-4-7)9(10(16)17)8(2)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyBMGHUEVORSKPFO-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid (CID 90023610) is 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid is CC1CCN(C(C(=O)O)C(C)C(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid?
The InChIKey is BMGHUEVORSKPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7-3-5-15(6-4-7)9(10(16)17)8(2)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid?
4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid is sourced from PubChem (CID 90023610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).