4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline

C22H16F3N — CID 154589438

IUPAC4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c2ccc2cc(C(F)(F)F)ccc23)c1
InChIInChI=1S/C22H16F3N/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22(23,24)25)4-6-18(15)19(20)7-8-26-21/h3-12H,1-2H3
InChIKeyFTEVZQNCQLMCTE-UHFFFAOYSA-N
MW351.37 g/mol
LogP6.69
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline

4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline (PubChem CID 154589438) has the molecular formula C22H16F3N and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
PubChem CID154589438
Molecular FormulaC22H16F3N
Molecular Weight351.37 g/mol
Exact Mass351.12
IUPAC Name4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c2ccc2cc(C(F)(F)F)ccc23)c1
InChIInChI=1S/C22H16F3N/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22(23,24)25)4-6-18(15)19(20)7-8-26-21/h3-12H,1-2H3
InChIKeyFTEVZQNCQLMCTE-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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Related Compounds

8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
CID 154589558
4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine
CID 171576489
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
CID 159366512
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline
CID 156787409
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropoxy)benzo[f]isoquinoline
CID 166015696
8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091528
4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline
CID 158944729
3,10-bis(trifluoromethyl)picene
CID 88902241
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline (CID 154589438) is 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline is Cc1cc(C)cc(-c2nccc3c2ccc2cc(C(F)(F)F)ccc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline?
The InChIKey is FTEVZQNCQLMCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22(23,24)25)4-6-18(15)19(20)7-8-26-21/h3-12H,1-2H3.
What are the key properties of 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline?
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]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 4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline is sourced from PubChem (CID 154589438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).