1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene

C7H6F3N — CID 67554070

IUPAC1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C12C=CC(C=C1)N2
InChIInChI=1S/C7H6F3N/c8-7(9,10)6-3-1-5(11-6)2-4-6/h1-5,11H
InChIKeyXTJZZFRMCQIWMW-UHFFFAOYSA-N
MW161.13 g/mol
LogP1.39
Rot. Bonds

About 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene

1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 67554070) has the molecular formula C7H6F3N and a molecular weight of 161.13 g/mol. Its IUPAC name is 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
PubChem CID67554070
Molecular FormulaC7H6F3N
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C12C=CC(C=C1)N2
InChIInChI=1S/C7H6F3N/c8-7(9,10)6-3-1-5(11-6)2-4-6/h1-5,11H
InChIKeyXTJZZFRMCQIWMW-UHFFFAOYSA-N
XLogP1.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene (CID 67554070) is 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene is FC(F)(F)C12C=CC(C=C1)N2.
What is the InChIKey of 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is XTJZZFRMCQIWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N/c8-7(9,10)6-3-1-5(11-6)2-4-6/h1-5,11H.
What are the key properties of 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene?
1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 161.13 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 67554070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).