4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene

C10H4F6IN — CID 142037064

IUPAC4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene
SMILESFC(F)(F)C1=CI=c2cccc(C(F)(F)F)c2=N1
InChIInChI=1S/C10H4F6IN/c11-9(12,13)5-2-1-3-6-8(5)18-7(4-17-6)10(14,15)16/h1-4H
InChIKeyULKOEVPUJRWIKN-UHFFFAOYSA-N
MW379.04 g/mol
LogP3.96
Rot. Bonds

About 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene

4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene (PubChem CID 142037064) has the molecular formula C10H4F6IN and a molecular weight of 379.04 g/mol. Its IUPAC name is 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene
PubChem CID142037064
Molecular FormulaC10H4F6IN
Molecular Weight379.04 g/mol
Exact Mass378.93
IUPAC Name4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene
SMILESFC(F)(F)C1=CI=c2cccc(C(F)(F)F)c2=N1
InChIInChI=1S/C10H4F6IN/c11-9(12,13)5-2-1-3-6-8(5)18-7(4-17-6)10(14,15)16/h1-4H
InChIKeyULKOEVPUJRWIKN-UHFFFAOYSA-N
XLogP3.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.04
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene?
The IUPAC name of 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene (CID 142037064) is 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene.
What is the SMILES notation for 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene?
The canonical SMILES for 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene is FC(F)(F)C1=CI=c2cccc(C(F)(F)F)c2=N1.
What is the InChIKey of 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene?
The InChIKey is ULKOEVPUJRWIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6IN/c11-9(12,13)5-2-1-3-6-8(5)18-7(4-17-6)10(14,15)16/h1-4H.
What are the key properties of 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene?
4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene has a molecular weight of 379.04 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(trifluoromethyl)-2λ3-ioda-5-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaene is sourced from PubChem (CID 142037064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).