(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one

C12H17F3N2O — CID 51074925

IUPAC(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O/c1-2-3-4-5-11(18)17-8-6-16(7-9-17)10-12(13,14)15/h2-5H,6-10H2,1H3/b3-2+,5-4+
InChIKeyMJBYXQVPLDFBBC-MQQKCMAXSA-N
MW262.27 g/mol
LogP1.83
Rot. Bonds3

About (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one (PubChem CID 51074925) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one
PubChem CID51074925
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O/c1-2-3-4-5-11(18)17-8-6-16(7-9-17)10-12(13,14)15/h2-5H,6-10H2,1H3/b3-2+,5-4+
InChIKeyMJBYXQVPLDFBBC-MQQKCMAXSA-N
XLogP1.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one (CID 51074925) is (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is MJBYXQVPLDFBBC-MQQKCMAXSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-2-3-4-5-11(18)17-8-6-16(7-9-17)10-12(13,14)15/h2-5H,6-10H2,1H3/b3-2+,5-4+.
What are the key properties of (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 262.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 51074925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).