2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene

C14H18FN — CID 123336996

IUPAC2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene
SMILESC=CC(=CC(=C)F)C1=CC2(CCNCC2)C1
InChIInChI=1S/C14H18FN/c1-3-12(8-11(2)15)13-9-14(10-13)4-6-16-7-5-14/h3,8-9,16H,1-2,4-7,10H2
InChIKeyZAJJULAVFOIJOT-UHFFFAOYSA-N
MW219.30 g/mol
LogP3.28
Rot. Bonds3

About 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene

2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene (PubChem CID 123336996) has the molecular formula C14H18FN and a molecular weight of 219.30 g/mol. Its IUPAC name is 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene.

Molecular Properties

Compound Name2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene
PubChem CID123336996
Molecular FormulaC14H18FN
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Name2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene
SMILESC=CC(=CC(=C)F)C1=CC2(CCNCC2)C1
InChIInChI=1S/C14H18FN/c1-3-12(8-11(2)15)13-9-14(10-13)4-6-16-7-5-14/h3,8-9,16H,1-2,4-7,10H2
InChIKeyZAJJULAVFOIJOT-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.28
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-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene?
The IUPAC name of 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene (CID 123336996) is 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene.
What is the SMILES notation for 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene?
The canonical SMILES for 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene is C=CC(=CC(=C)F)C1=CC2(CCNCC2)C1.
What is the InChIKey of 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene?
The InChIKey is ZAJJULAVFOIJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN/c1-3-12(8-11(2)15)13-9-14(10-13)4-6-16-7-5-14/h3,8-9,16H,1-2,4-7,10H2.
What are the key properties of 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene?
2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene has a molecular weight of 219.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene is sourced from PubChem (CID 123336996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).