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

C6H5F3IN — CID 148857919

IUPAC3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
SMILESCC1=NC(C(F)(F)F)=CI=C1
InChIInChI=1S/C6H5F3IN/c1-4-2-10-3-5(11-4)6(7,8)9/h2-3H,1H3
InChIKeyOYSUSKPHZQKDJL-UHFFFAOYSA-N
MW275.01 g/mol
LogP2.64
Rot. Bonds

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

3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene (PubChem CID 148857919) has the molecular formula C6H5F3IN and a molecular weight of 275.01 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
PubChem CID148857919
Molecular FormulaC6H5F3IN
Molecular Weight275.01 g/mol
Exact Mass274.94
IUPAC Name3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
SMILESCC1=NC(C(F)(F)F)=CI=C1
InChIInChI=1S/C6H5F3IN/c1-4-2-10-3-5(11-4)6(7,8)9/h2-3H,1H3
InChIKeyOYSUSKPHZQKDJL-UHFFFAOYSA-N
XLogP2.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.01
LogP ≤ 52.64
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

3-Ethyl-5-(trifluoromethyl)-1lambda3-ioda-4-azacyclohexa-1,3,5-triene
CID 162614786

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The IUPAC name of 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene (CID 148857919) is 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene is CC1=NC(C(F)(F)F)=CI=C1.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The InChIKey is OYSUSKPHZQKDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3IN/c1-4-2-10-3-5(11-4)6(7,8)9/h2-3H,1H3.
What are the key properties of 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene has a molecular weight of 275.01 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene is sourced from PubChem (CID 148857919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).