2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene

C11H7F3IN — CID 118448163

IUPAC2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
SMILESFC(F)(F)C1=CN2C(=C=CCC=C2I)C=C1
InChIInChI=1S/C11H7F3IN/c12-11(13,14)8-5-6-9-3-1-2-4-10(15)16(9)7-8/h1,4-7H,2H2
InChIKeyYGBQSFYALVMMFV-UHFFFAOYSA-N
MW337.08 g/mol
LogP4.02
Rot. Bonds

About 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene

2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene (PubChem CID 118448163) has the molecular formula C11H7F3IN and a molecular weight of 337.08 g/mol. Its IUPAC name is 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene.

Molecular Properties

Compound Name2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
PubChem CID118448163
Molecular FormulaC11H7F3IN
Molecular Weight337.08 g/mol
Exact Mass336.96
IUPAC Name2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
SMILESFC(F)(F)C1=CN2C(=C=CCC=C2I)C=C1
InChIInChI=1S/C11H7F3IN/c12-11(13,14)8-5-6-9-3-1-2-4-10(15)16(9)7-8/h1,4-7H,2H2
InChIKeyYGBQSFYALVMMFV-UHFFFAOYSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.08
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The IUPAC name of 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene (CID 118448163) is 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene.
What is the SMILES notation for 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The canonical SMILES for 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene is FC(F)(F)C1=CN2C(=C=CCC=C2I)C=C1.
What is the InChIKey of 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The InChIKey is YGBQSFYALVMMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3IN/c12-11(13,14)8-5-6-9-3-1-2-4-10(15)16(9)7-8/h1,4-7H,2H2.
What are the key properties of 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene has a molecular weight of 337.08 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-10-(trifluoromethyl)-1-azabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene is sourced from PubChem (CID 118448163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).