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

C11H12F3N — CID 67741633

IUPAC7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene
SMILESC=CCCN1C2=CCC1(C(F)(F)F)C=C2
InChIInChI=1S/C11H12F3N/c1-2-3-8-15-9-4-6-10(15,7-5-9)11(12,13)14/h2,4-6H,1,3,7-8H2
InChIKeyGQLRGLBWTVSDBM-UHFFFAOYSA-N
MW215.22 g/mol
LogP3.02
Rot. Bonds3

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

7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene (PubChem CID 67741633) has the molecular formula C11H12F3N and a molecular weight of 215.22 g/mol. Its IUPAC name is 7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene.

Molecular Properties

Compound Name7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene
PubChem CID67741633
Molecular FormulaC11H12F3N
Molecular Weight215.22 g/mol
Exact Mass215.09
IUPAC Name7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene
SMILESC=CCCN1C2=CCC1(C(F)(F)F)C=C2
InChIInChI=1S/C11H12F3N/c1-2-3-8-15-9-4-6-10(15,7-5-9)11(12,13)14/h2,4-6H,1,3,7-8H2
InChIKeyGQLRGLBWTVSDBM-UHFFFAOYSA-N
XLogP3.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 53.02
H-Bond Donors ≤ 50
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 7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene?
The IUPAC name of 7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene (CID 67741633) is 7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene.
What is the SMILES notation for 7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene?
The canonical SMILES for 7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene is C=CCCN1C2=CCC1(C(F)(F)F)C=C2.
What is the InChIKey of 7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene?
The InChIKey is GQLRGLBWTVSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N/c1-2-3-8-15-9-4-6-10(15,7-5-9)11(12,13)14/h2,4-6H,1,3,7-8H2.
What are the key properties of 7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene?
7-but-3-enyl-4-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene has a molecular weight of 215.22 g/mol, XLogP of 3.02, 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-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-1(6),2-diene is sourced from PubChem (CID 67741633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).