3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene

C7H7F3IN — CID 162614786

IUPAC3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
SMILESCCC1=NC(C(F)(F)F)=CI=C1
InChIInChI=1S/C7H7F3IN/c1-2-5-3-11-4-6(12-5)7(8,9)10/h3-4H,2H2,1H3
InChIKeyXDJKYGDISFZGQH-UHFFFAOYSA-N
MW289.04 g/mol
LogP3.03
Rot. Bonds1

About 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene

3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene (PubChem CID 162614786) has the molecular formula C7H7F3IN and a molecular weight of 289.04 g/mol. Its IUPAC name is 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
PubChem CID162614786
Molecular FormulaC7H7F3IN
Molecular Weight289.04 g/mol
Exact Mass288.96
IUPAC Name3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
SMILESCCC1=NC(C(F)(F)F)=CI=C1
InChIInChI=1S/C7H7F3IN/c1-2-5-3-11-4-6(12-5)7(8,9)10/h3-4H,2H2,1H3
InChIKeyXDJKYGDISFZGQH-UHFFFAOYSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.04
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3,3-trifluoroprop-1-en-2-yl)butan-2-imine
CID 123183807
3-Methyl-5-(trifluoromethyl)-1lambda3-ioda-4-azacyclohexa-1,3,5-triene
CID 148857919
3-Propan-2-yl-5-(trifluoromethyl)-1lambda3-ioda-4-azacyclohexa-1,3,5-triene
CID 162614785

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The IUPAC name of 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene (CID 162614786) is 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene.
What is the SMILES notation for 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The canonical SMILES for 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene is CCC1=NC(C(F)(F)F)=CI=C1.
What is the InChIKey of 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The InChIKey is XDJKYGDISFZGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3IN/c1-2-5-3-11-4-6(12-5)7(8,9)10/h3-4H,2H2,1H3.
What are the key properties of 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene has a molecular weight of 289.04 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene is sourced from PubChem (CID 162614786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).