1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline

C22H16F3N — CID 155162146

IUPAC1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C(F)(F)F)c4ccccc4c23)c1
InChIInChI=1S/C22H16F3N/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-26-21)12-19(22(23,24)25)17-5-3-4-6-18(17)20/h3-12H,1-2H3
InChIKeyQTTKUSZGBHEKTQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP6.69
Rot. Bonds1

About 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline

1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline (PubChem CID 155162146) has the molecular formula C22H16F3N and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline
PubChem CID155162146
Molecular FormulaC22H16F3N
Molecular Weight351.37 g/mol
Exact Mass351.12
IUPAC Name1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C(F)(F)F)c4ccccc4c23)c1
InChIInChI=1S/C22H16F3N/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-26-21)12-19(22(23,24)25)17-5-3-4-6-18(17)20/h3-12H,1-2H3
InChIKeyQTTKUSZGBHEKTQ-UHFFFAOYSA-N
XLogP6.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline (CID 155162146) is 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline is Cc1cc(C)cc(-c2nccc3cc(C(F)(F)F)c4ccccc4c23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline?
The InChIKey is QTTKUSZGBHEKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-26-21)12-19(22(23,24)25)17-5-3-4-6-18(17)20/h3-12H,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline?
1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline has a molecular weight of 351.37 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline is sourced from PubChem (CID 155162146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).