3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene

C8H9F3IN — CID 162614785

IUPAC3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
SMILESCC(C)C1=NC(C(F)(F)F)=CI=C1
InChIInChI=1S/C8H9F3IN/c1-5(2)6-3-12-4-7(13-6)8(9,10)11/h3-5H,1-2H3
InChIKeyHKUAJBCFRMSDJQ-UHFFFAOYSA-N
MW303.06 g/mol
LogP3.27
Rot. Bonds1

About 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene

3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene (PubChem CID 162614785) has the molecular formula C8H9F3IN and a molecular weight of 303.06 g/mol. Its IUPAC name is 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
PubChem CID162614785
Molecular FormulaC8H9F3IN
Molecular Weight303.06 g/mol
Exact Mass302.97
IUPAC Name3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene
SMILESCC(C)C1=NC(C(F)(F)F)=CI=C1
InChIInChI=1S/C8H9F3IN/c1-5(2)6-3-12-4-7(13-6)8(9,10)11/h3-5H,1-2H3
InChIKeyHKUAJBCFRMSDJQ-UHFFFAOYSA-N
XLogP3.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 53.27
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-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]butan-2-imine
CID 169645993
N-(3,3-difluorobut-1-en-2-yl)-3-methylbutan-2-imine
CID 170196475
3-Cyclopropyl-5-(trifluoromethyl)-1lambda3-ioda-4-azacyclohexa-1,3,5-triene
CID 147466637
3-Ethyl-5-(trifluoromethyl)-1lambda3-ioda-4-azacyclohexa-1,3,5-triene
CID 162614786

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The IUPAC name of 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene (CID 162614785) is 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene.
What is the SMILES notation for 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The canonical SMILES for 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene is CC(C)C1=NC(C(F)(F)F)=CI=C1.
What is the InChIKey of 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
The InChIKey is HKUAJBCFRMSDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN/c1-5(2)6-3-12-4-7(13-6)8(9,10)11/h3-5H,1-2H3.
What are the key properties of 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene?
3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene has a molecular weight of 303.06 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(trifluoromethyl)-1λ3-ioda-4-azacyclohexa-1,3,5-triene is sourced from PubChem (CID 162614785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).