2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline

C22H19F6N — CID 121437208

IUPAC2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline
SMILESCc1cc(C)cc(-c2ccc3ccc(CCC(C(F)(F)F)C(F)(F)F)cc3n2)c1
InChIInChI=1S/C22H19F6N/c1-13-9-14(2)11-17(10-13)18-7-6-16-5-3-15(12-19(16)29-18)4-8-20(21(23,24)25)22(26,27)28/h3,5-7,9-12,20H,4,8H2,1-2H3
InChIKeyFZNFDMTXJAEAMW-UHFFFAOYSA-N
MW411.39 g/mol
LogP7.19
Rot. Bonds4

About 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline

2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline (PubChem CID 121437208) has the molecular formula C22H19F6N and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline
PubChem CID121437208
Molecular FormulaC22H19F6N
Molecular Weight411.39 g/mol
Exact Mass411.14
IUPAC Name2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline
SMILESCc1cc(C)cc(-c2ccc3ccc(CCC(C(F)(F)F)C(F)(F)F)cc3n2)c1
InChIInChI=1S/C22H19F6N/c1-13-9-14(2)11-17(10-13)18-7-6-16-5-3-15(12-19(16)29-18)4-8-20(21(23,24)25)22(26,27)28/h3,5-7,9-12,20H,4,8H2,1-2H3
InChIKeyFZNFDMTXJAEAMW-UHFFFAOYSA-N
XLogP7.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile
CID 167260893
2-(3,5-dimethylphenyl)-7-[[1-(trifluoromethyl)cyclopentyl]methyl]quinoline
CID 167260902
2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline
CID 138464235
2-(3,5-dimethylphenyl)-7-fluoroquinoline
CID 59288826
7-tert-butyl-2-(3,5-dimethylphenyl)quinoline
CID 159604387
2-(3-methylphenyl)-7-propylquinoline
CID 157170662
2-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)quinoline
CID 138464254
2-(3,5-dimethylphenyl)-5-(3,3,3-trifluoropropyl)quinoline
CID 121266831
2-(3,5-dimethylphenyl)-6,7-diethylquinoline
CID 140607988
2-(3,5-dimethylphenyl)-7-phenylquinoline
CID 58162359
1-[[2-(3,5-dimethylphenyl)quinolin-7-yl]methyl]cyclopentane-1-carbonitrile
CID 167260709
2-(3,5-dimethylphenyl)-7-pyrrol-1-ylquinoline
CID 59288750

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline?
The IUPAC name of 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline (CID 121437208) is 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline?
The canonical SMILES for 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline is Cc1cc(C)cc(-c2ccc3ccc(CCC(C(F)(F)F)C(F)(F)F)cc3n2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline?
The InChIKey is FZNFDMTXJAEAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N/c1-13-9-14(2)11-17(10-13)18-7-6-16-5-3-15(12-19(16)29-18)4-8-20(21(23,24)25)22(26,27)28/h3,5-7,9-12,20H,4,8H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline?
2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline has a molecular weight of 411.39 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline is sourced from PubChem (CID 121437208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).