7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene

C10H12FN — CID 67741576

IUPAC7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene
SMILESC=CCCN1C2=CCC1(F)C=C2
InChIInChI=1S/C10H12FN/c1-2-3-8-12-9-4-6-10(12,11)7-5-9/h2,4-6H,1,3,7-8H2
InChIKeyJRKFKPQIENKWJU-UHFFFAOYSA-N
MW165.21 g/mol
LogP2.39
Rot. Bonds3

About 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene

7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene (PubChem CID 67741576) has the molecular formula C10H12FN and a molecular weight of 165.21 g/mol. Its IUPAC name is 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene.

Molecular Properties

Compound Name7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene
PubChem CID67741576
Molecular FormulaC10H12FN
Molecular Weight165.21 g/mol
Exact Mass165.10
IUPAC Name7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene
SMILESC=CCCN1C2=CCC1(F)C=C2
InChIInChI=1S/C10H12FN/c1-2-3-8-12-9-4-6-10(12,11)7-5-9/h2,4-6H,1,3,7-8H2
InChIKeyJRKFKPQIENKWJU-UHFFFAOYSA-N
XLogP2.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene?
The IUPAC name of 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene (CID 67741576) is 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene.
What is the SMILES notation for 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene?
The canonical SMILES for 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene is C=CCCN1C2=CCC1(F)C=C2.
What is the InChIKey of 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene?
The InChIKey is JRKFKPQIENKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN/c1-2-3-8-12-9-4-6-10(12,11)7-5-9/h2,4-6H,1,3,7-8H2.
What are the key properties of 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene?
7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene has a molecular weight of 165.21 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-enyl-4-fluoro-7-azabicyclo[2.2.1]hepta-1(6),2-diene is sourced from PubChem (CID 67741576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).