3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid

C11H17F3N2O2 — CID 77005934

IUPAC3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O2/c1-9(6-10(17)18)7-15-2-4-16(5-3-15)8-11(12,13)14/h6H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyKCWLWKUJACYASD-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.20
Rot. Bonds4

About 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid

3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid (PubChem CID 77005934) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
PubChem CID77005934
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O2/c1-9(6-10(17)18)7-15-2-4-16(5-3-15)8-11(12,13)14/h6H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyKCWLWKUJACYASD-UHFFFAOYSA-N
XLogP1.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid (CID 77005934) is 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid is CC(=CC(=O)O)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The InChIKey is KCWLWKUJACYASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-9(6-10(17)18)7-15-2-4-16(5-3-15)8-11(12,13)14/h6H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid has a molecular weight of 266.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 77005934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).