2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline

C22H22F3N — CID 138464235

IUPAC2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline
SMILESCc1cc(C)cc(-c2ccc3cc(CC(C)(C)C(F)(F)F)ccc3n2)c1
InChIInChI=1S/C22H22F3N/c1-14-9-15(2)11-18(10-14)20-8-6-17-12-16(5-7-19(17)26-20)13-21(3,4)22(23,24)25/h5-12H,13H2,1-4H3
InChIKeyCXGHYHPCNIUHBG-UHFFFAOYSA-N
MW357.42 g/mol
LogP6.65
Rot. Bonds3

About 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline

2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline (PubChem CID 138464235) has the molecular formula C22H22F3N and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline
PubChem CID138464235
Molecular FormulaC22H22F3N
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC Name2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline
SMILESCc1cc(C)cc(-c2ccc3cc(CC(C)(C)C(F)(F)F)ccc3n2)c1
InChIInChI=1S/C22H22F3N/c1-14-9-15(2)11-18(10-14)20-8-6-17-12-16(5-7-19(17)26-20)13-21(3,4)22(23,24)25/h5-12H,13H2,1-4H3
InChIKeyCXGHYHPCNIUHBG-UHFFFAOYSA-N
XLogP6.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline?
The IUPAC name of 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline (CID 138464235) is 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline?
The canonical SMILES for 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline is Cc1cc(C)cc(-c2ccc3cc(CC(C)(C)C(F)(F)F)ccc3n2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline?
The InChIKey is CXGHYHPCNIUHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N/c1-14-9-15(2)11-18(10-14)20-8-6-17-12-16(5-7-19(17)26-20)13-21(3,4)22(23,24)25/h5-12H,13H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline?
2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline has a molecular weight of 357.42 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline is sourced from PubChem (CID 138464235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).