3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid

C11H16F3NO2 — CID 77073299

IUPAC3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-8(5-10(16)17)6-15-4-2-3-9(7-15)11(12,13)14/h5,9H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyWJEQETWESUJKIZ-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.29
Rot. Bonds3

About 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid

3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 77073299) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
PubChem CID77073299
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-8(5-10(16)17)6-15-4-2-3-9(7-15)11(12,13)14/h5,9H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyWJEQETWESUJKIZ-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid (CID 77073299) is 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is CC(=CC(=O)O)CN1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is WJEQETWESUJKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-8(5-10(16)17)6-15-4-2-3-9(7-15)11(12,13)14/h5,9H,2-4,6-7H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 251.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 77073299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).