(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine

C11H19FN2 — CID 129212975

IUPAC(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine
SMILESC/C(F)=C\C=C(/C)N1CCNC[C@@H]1C
InChIInChI=1S/C11H19FN2/c1-9(12)4-5-10(2)14-7-6-13-8-11(14)3/h4-5,11,13H,6-8H2,1-3H3/b9-4+,10-5+/t11-/m0/s1
InChIKeyLLNZFVCFEMKIER-MHMWWSKESA-N
MW198.29 g/mol
LogP2.06
Rot. Bonds2

About (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine

(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine (PubChem CID 129212975) has the molecular formula C11H19FN2 and a molecular weight of 198.29 g/mol. Its IUPAC name is (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine
PubChem CID129212975
Molecular FormulaC11H19FN2
Molecular Weight198.29 g/mol
Exact Mass198.15
IUPAC Name(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine
SMILESC/C(F)=C\C=C(/C)N1CCNC[C@@H]1C
InChIInChI=1S/C11H19FN2/c1-9(12)4-5-10(2)14-7-6-13-8-11(14)3/h4-5,11,13H,6-8H2,1-3H3/b9-4+,10-5+/t11-/m0/s1
InChIKeyLLNZFVCFEMKIER-MHMWWSKESA-N
XLogP2.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine?
The IUPAC name of (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine (CID 129212975) is (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine is C/C(F)=C\C=C(/C)N1CCNC[C@@H]1C.
What is the InChIKey of (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine?
The InChIKey is LLNZFVCFEMKIER-MHMWWSKESA-N. The full InChI is InChI=1S/C11H19FN2/c1-9(12)4-5-10(2)14-7-6-13-8-11(14)3/h4-5,11,13H,6-8H2,1-3H3/b9-4+,10-5+/t11-/m0/s1.
What are the key properties of (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine?
(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine has a molecular weight of 198.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine is sourced from PubChem (CID 129212975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).