1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine

C12H19F3N2O2S — CID 146492063

IUPAC1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine
SMILESC/C=C\C=C\CN1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2S/c1-2-3-4-5-6-16-7-9-17(10-8-16)20(18,19)11-12(13,14)15/h2-5H,6-11H2,1H3/b3-2-,5-4+
InChIKeyMRZPECAAXYEFSV-AWYLAFAOSA-N
MW312.36 g/mol
LogP1.63
Rot. Bonds5

About 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine

1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine (PubChem CID 146492063) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine
PubChem CID146492063
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine
SMILESC/C=C\C=C\CN1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2S/c1-2-3-4-5-6-16-7-9-17(10-8-16)20(18,19)11-12(13,14)15/h2-5H,6-11H2,1H3/b3-2-,5-4+
InChIKeyMRZPECAAXYEFSV-AWYLAFAOSA-N
XLogP1.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The IUPAC name of 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine (CID 146492063) is 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine.
What is the SMILES notation for 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The canonical SMILES for 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine is C/C=C\C=C\CN1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The InChIKey is MRZPECAAXYEFSV-AWYLAFAOSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-2-3-4-5-6-16-7-9-17(10-8-16)20(18,19)11-12(13,14)15/h2-5H,6-11H2,1H3/b3-2-,5-4+.
What are the key properties of 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine has a molecular weight of 312.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine is sourced from PubChem (CID 146492063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).