(E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid

C10H13F3N2O3 — CID 43580109

IUPAC(E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2O3/c11-10(12,13)7-14-3-5-15(6-4-14)8(16)1-2-9(17)18/h1-2H,3-7H2,(H,17,18)/b2-1+
InChIKeyRXSOPRTYFCREGV-OWOJBTEDSA-N
MW266.22 g/mol
LogP0.33
Rot. Bonds3

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

(E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid (PubChem CID 43580109) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
PubChem CID43580109
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name(E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2O3/c11-10(12,13)7-14-3-5-15(6-4-14)8(16)1-2-9(17)18/h1-2H,3-7H2,(H,17,18)/b2-1+
InChIKeyRXSOPRTYFCREGV-OWOJBTEDSA-N
XLogP0.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.33
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 (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid (CID 43580109) is (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The InChIKey is RXSOPRTYFCREGV-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c11-10(12,13)7-14-3-5-15(6-4-14)8(16)1-2-9(17)18/h1-2H,3-7H2,(H,17,18)/b2-1+.
What are the key properties of (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
(E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid has a molecular weight of 266.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 43580109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).