3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline

C17H11F8N — CID 165383782

IUPAC3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline
SMILESCc1cc(C)cc(-c2cc3c(cn2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c1
InChIInChI=1S/C17H11F8N/c1-8-3-9(2)5-10(4-8)13-6-11-12(7-26-13)15(20,21)17(24,25)16(22,23)14(11,18)19/h3-7H,1-2H3
InChIKeyCCTQHMOHGLHWPB-UHFFFAOYSA-N
MW381.27 g/mol
LogP5.83
Rot. Bonds1

About 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline

3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline (PubChem CID 165383782) has the molecular formula C17H11F8N and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline
PubChem CID165383782
Molecular FormulaC17H11F8N
Molecular Weight381.27 g/mol
Exact Mass381.08
IUPAC Name3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline
SMILESCc1cc(C)cc(-c2cc3c(cn2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c1
InChIInChI=1S/C17H11F8N/c1-8-3-9(2)5-10(4-8)13-6-11-12(7-26-13)15(20,21)17(24,25)16(22,23)14(11,18)19/h3-7H,1-2H3
InChIKeyCCTQHMOHGLHWPB-UHFFFAOYSA-N
XLogP5.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.27
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline with MolForge

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Related Compounds

2-(3,5-dimethylphenyl)-4,5-dimethylpyridine
CID 129074691
15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383784
2-(3,5-dimethylphenyl)-4-phenyl-5-propan-2-ylpyridine
CID 140847625
5-methyl-2-[3-methyl-5-(5-methyl-2-pyridinyl)phenyl]pyridine
CID 58637248
5,5,8,8-tetramethyl-3-(4-methylphenyl)-6,7-dihydroisoquinoline
CID 129074693
2-(3,5-dimethylphenyl)-5-(trideuteriomethyl)pyridine
CID 164805039
2-(3-fluoro-5-methylphenyl)-5-methylpyridine
CID 147408011
3-(3,5-dimethylphenyl)-[1]benzofuro[2,3-c]pyridine
CID 140577687
5-(3,5-dimethylphenyl)-2-(4-methylphenyl)thieno[2,3-c]pyridine
CID 155626244
6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline
CID 170221954
3-(3,5-dimethylphenyl)-6-ethylisoquinoline
CID 170527343
ethane;1,3,5-trimethylbenzene
CID 91530079

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline?
The IUPAC name of 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline (CID 165383782) is 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline?
The canonical SMILES for 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline is Cc1cc(C)cc(-c2cc3c(cn2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline?
The InChIKey is CCTQHMOHGLHWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F8N/c1-8-3-9(2)5-10(4-8)13-6-11-12(7-26-13)15(20,21)17(24,25)16(22,23)14(11,18)19/h3-7H,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline?
3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline has a molecular weight of 381.27 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline is sourced from PubChem (CID 165383782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).