1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline

C21H20F3N — CID 167260716

IUPAC1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C(C)(C)C(F)(F)F)ccc23)c1
InChIInChI=1S/C21H20F3N/c1-13-9-14(2)11-16(10-13)19-18-6-5-17(12-15(18)7-8-25-19)20(3,4)21(22,23)24/h5-12H,1-4H3
InChIKeyPLCYDIZQCATBOD-UHFFFAOYSA-N
MW343.39 g/mol
LogP6.36
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline

1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline (PubChem CID 167260716) has the molecular formula C21H20F3N and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
PubChem CID167260716
Molecular FormulaC21H20F3N
Molecular Weight343.39 g/mol
Exact Mass343.15
IUPAC Name1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C(C)(C)C(F)(F)F)ccc23)c1
InChIInChI=1S/C21H20F3N/c1-13-9-14(2)11-16(10-13)19-18-6-5-17(12-15(18)7-8-25-19)20(3,4)21(22,23)24/h5-12H,1-4H3
InChIKeyPLCYDIZQCATBOD-UHFFFAOYSA-N
XLogP6.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline (CID 167260716) is 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline is Cc1cc(C)cc(-c2nccc3cc(C(C)(C)C(F)(F)F)ccc23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline?
The InChIKey is PLCYDIZQCATBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N/c1-13-9-14(2)11-16(10-13)19-18-6-5-17(12-15(18)7-8-25-19)20(3,4)21(22,23)24/h5-12H,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline?
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline has a molecular weight of 343.39 g/mol, XLogP of 6.36, 2 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-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline is sourced from PubChem (CID 167260716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).