1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine

C12H18FN — CID 166097458

IUPAC1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine
SMILESC=C/C(F)=C\C(=C/C)CN1CCCC1
InChIInChI=1S/C12H18FN/c1-3-11(9-12(13)4-2)10-14-7-5-6-8-14/h3-4,9H,2,5-8,10H2,1H3/b11-3+,12-9+
InChIKeyPLJYXGBWFWIFJN-NLQSNWAZSA-N
MW195.28 g/mol
LogP3.07
Rot. Bonds4

About 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine

1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine (PubChem CID 166097458) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine.

Molecular Properties

Compound Name1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine
PubChem CID166097458
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine
SMILESC=C/C(F)=C\C(=C/C)CN1CCCC1
InChIInChI=1S/C12H18FN/c1-3-11(9-12(13)4-2)10-14-7-5-6-8-14/h3-4,9H,2,5-8,10H2,1H3/b11-3+,12-9+
InChIKeyPLJYXGBWFWIFJN-NLQSNWAZSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine?
The IUPAC name of 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine (CID 166097458) is 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine.
What is the SMILES notation for 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine?
The canonical SMILES for 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine is C=C/C(F)=C\C(=C/C)CN1CCCC1.
What is the InChIKey of 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine?
The InChIKey is PLJYXGBWFWIFJN-NLQSNWAZSA-N. The full InChI is InChI=1S/C12H18FN/c1-3-11(9-12(13)4-2)10-14-7-5-6-8-14/h3-4,9H,2,5-8,10H2,1H3/b11-3+,12-9+.
What are the key properties of 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine?
1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine has a molecular weight of 195.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienyl]pyrrolidine is sourced from PubChem (CID 166097458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).