2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine

C11H16FN — CID 143944858

IUPAC2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine
SMILESC=C/C=C(C(\F)=C/C)/C1CCCN1
InChIInChI=1S/C11H16FN/c1-3-6-9(10(12)4-2)11-7-5-8-13-11/h3-4,6,11,13H,1,5,7-8H2,2H3/b9-6+,10-4+
InChIKeyYXNLFDMKLJFKGW-YLNXYNEZSA-N
MW181.25 g/mol
LogP2.72
Rot. Bonds3

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

2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine (PubChem CID 143944858) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine.

Molecular Properties

Compound Name2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine
PubChem CID143944858
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine
SMILESC=C/C=C(C(\F)=C/C)/C1CCCN1
InChIInChI=1S/C11H16FN/c1-3-6-9(10(12)4-2)11-7-5-8-13-11/h3-4,6,11,13H,1,5,7-8H2,2H3/b9-6+,10-4+
InChIKeyYXNLFDMKLJFKGW-YLNXYNEZSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
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 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine?
The IUPAC name of 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine (CID 143944858) is 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine.
What is the SMILES notation for 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine?
The canonical SMILES for 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine is C=C/C=C(C(\F)=C/C)/C1CCCN1.
What is the InChIKey of 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine?
The InChIKey is YXNLFDMKLJFKGW-YLNXYNEZSA-N. The full InChI is InChI=1S/C11H16FN/c1-3-6-9(10(12)4-2)11-7-5-8-13-11/h3-4,6,11,13H,1,5,7-8H2,2H3/b9-6+,10-4+.
What are the key properties of 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine?
2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine has a molecular weight of 181.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]pyrrolidine is sourced from PubChem (CID 143944858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).