8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline

C11H12F4IN — CID 70259590

IUPAC8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline
SMILESCN1CCC2(I)C=CC=C(F)C2C1C(F)(F)F
InChIInChI=1S/C11H12F4IN/c1-17-6-5-10(16)4-2-3-7(12)8(10)9(17)11(13,14)15/h2-4,8-9H,5-6H2,1H3
InChIKeyDQFINUCHZKQGPJ-UHFFFAOYSA-N
MW361.12 g/mol
LogP3.47
Rot. Bonds

About 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline

8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline (PubChem CID 70259590) has the molecular formula C11H12F4IN and a molecular weight of 361.12 g/mol. Its IUPAC name is 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline
PubChem CID70259590
Molecular FormulaC11H12F4IN
Molecular Weight361.12 g/mol
Exact Mass361.00
IUPAC Name8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline
SMILESCN1CCC2(I)C=CC=C(F)C2C1C(F)(F)F
InChIInChI=1S/C11H12F4IN/c1-17-6-5-10(16)4-2-3-7(12)8(10)9(17)11(13,14)15/h2-4,8-9H,5-6H2,1H3
InChIKeyDQFINUCHZKQGPJ-UHFFFAOYSA-N
XLogP3.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline 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 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline?
The IUPAC name of 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline (CID 70259590) is 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline.
What is the SMILES notation for 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline?
The canonical SMILES for 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline is CN1CCC2(I)C=CC=C(F)C2C1C(F)(F)F.
What is the InChIKey of 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline?
The InChIKey is DQFINUCHZKQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4IN/c1-17-6-5-10(16)4-2-3-7(12)8(10)9(17)11(13,14)15/h2-4,8-9H,5-6H2,1H3.
What are the key properties of 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline?
8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline has a molecular weight of 361.12 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4a-iodo-2-methyl-1-(trifluoromethyl)-1,3,4,8a-tetrahydroisoquinoline is sourced from PubChem (CID 70259590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).