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

C8H7F3IN — CID 147466637

IUPAC3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
SMILESFC(F)(F)C1=CI=CC(C2CC2)=N1
InChIInChI=1S/C8H7F3IN/c9-8(10,11)7-4-12-3-6(13-7)5-1-2-5/h3-5H,1-2H2
InChIKeyFAYJBXLNSPSIJR-UHFFFAOYSA-N
MW301.05 g/mol
LogP3.03
Rot. Bonds1

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

3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene (PubChem CID 147466637) has the molecular formula C8H7F3IN and a molecular weight of 301.05 g/mol. Its IUPAC name is 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
PubChem CID147466637
Molecular FormulaC8H7F3IN
Molecular Weight301.05 g/mol
Exact Mass300.96
IUPAC Name3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
SMILESFC(F)(F)C1=CI=CC(C2CC2)=N1
InChIInChI=1S/C8H7F3IN/c9-8(10,11)7-4-12-3-6(13-7)5-1-2-5/h3-5H,1-2H2
InChIKeyFAYJBXLNSPSIJR-UHFFFAOYSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.05
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The IUPAC name of 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene (CID 147466637) is 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene.
What is the SMILES notation for 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The canonical SMILES for 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene is FC(F)(F)C1=CI=CC(C2CC2)=N1.
What is the InChIKey of 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The InChIKey is FAYJBXLNSPSIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3IN/c9-8(10,11)7-4-12-3-6(13-7)5-1-2-5/h3-5H,1-2H2.
What are the key properties of 3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
3-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene has a molecular weight of 301.05 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-cyclopropyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene is sourced from PubChem (CID 147466637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).