1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine

C12H18FN — CID 130392713

IUPAC1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine
SMILESC=C/C=C(\C=C(/C)F)N1CCCC1C
InChIInChI=1S/C12H18FN/c1-4-6-12(9-10(2)13)14-8-5-7-11(14)3/h4,6,9,11H,1,5,7-8H2,2-3H3/b10-9+,12-6+
InChIKeyBILFRYRSTFGQHM-AYCKBHPDSA-N
MW195.28 g/mol
LogP3.41
Rot. Bonds3

About 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine

1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine (PubChem CID 130392713) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine.

Molecular Properties

Compound Name1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine
PubChem CID130392713
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine
SMILESC=C/C=C(\C=C(/C)F)N1CCCC1C
InChIInChI=1S/C12H18FN/c1-4-6-12(9-10(2)13)14-8-5-7-11(14)3/h4,6,9,11H,1,5,7-8H2,2-3H3/b10-9+,12-6+
InChIKeyBILFRYRSTFGQHM-AYCKBHPDSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.41
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-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine?
The IUPAC name of 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine (CID 130392713) is 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine.
What is the SMILES notation for 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine?
The canonical SMILES for 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine is C=C/C=C(\C=C(/C)F)N1CCCC1C.
What is the InChIKey of 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine?
The InChIKey is BILFRYRSTFGQHM-AYCKBHPDSA-N. The full InChI is InChI=1S/C12H18FN/c1-4-6-12(9-10(2)13)14-8-5-7-11(14)3/h4,6,9,11H,1,5,7-8H2,2-3H3/b10-9+,12-6+.
What are the key properties of 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine?
1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine has a molecular weight of 195.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine is sourced from PubChem (CID 130392713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).