5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline

C22H19F6N — CID 175323095

IUPAC5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline
SMILESCc1cc(C)cc(-c2ccc3c(CC(F)C(C(F)F)C(F)(F)F)cccc3n2)c1
InChIInChI=1S/C22H19F6N/c1-12-8-13(2)10-15(9-12)18-7-6-16-14(4-3-5-19(16)29-18)11-17(23)20(21(24)25)22(26,27)28/h3-10,17,20-21H,11H2,1-2H3
InChIKeyHCBLLNPSUUQMMX-UHFFFAOYSA-N
MW411.39 g/mol
LogP6.84
Rot. Bonds5

About 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline

5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline (PubChem CID 175323095) has the molecular formula C22H19F6N and a molecular weight of 411.39 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline
PubChem CID175323095
Molecular FormulaC22H19F6N
Molecular Weight411.39 g/mol
Exact Mass411.14
IUPAC Name5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline
SMILESCc1cc(C)cc(-c2ccc3c(CC(F)C(C(F)F)C(F)(F)F)cccc3n2)c1
InChIInChI=1S/C22H19F6N/c1-12-8-13(2)10-15(9-12)18-7-6-16-14(4-3-5-19(16)29-18)11-17(23)20(21(24)25)22(26,27)28/h3-10,17,20-21H,11H2,1-2H3
InChIKeyHCBLLNPSUUQMMX-UHFFFAOYSA-N
XLogP6.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5-dimethylphenyl)-5-(3,3,3-trifluoropropyl)quinoline
CID 121266831
5-(cyclopentylmethyl)-2-(3,5-dimethylphenyl)quinoline
CID 138464224
2-(3,5-dimethylphenyl)-5-[2-(2,2,2-trifluoroethyl)cyclopentyl]quinoline
CID 169302086
2-(3,5-dimethylphenyl)-4-(2-fluoro-2-methylpropyl)quinoline
CID 164787331
2-(3,5-dimethylphenyl)-5-(4-propylcyclohexyl)quinoline
CID 156654942
2-phenyl-5-(3,3,3-trifluoropropyl)quinoline
CID 138464325
2-(3,5-dimethylphenyl)-6-fluoro-4-(2-methylpropyl)quinoline
CID 155627713
2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline
CID 121437208
2-(3-tert-butyl-5-methylphenyl)-4-(2,2-dimethylpropyl)quinoline
CID 167260846
2-(3,5-dimethylphenyl)-7-(2,2-dimethylpropyl)-5-methylquinoline
CID 140607979
[2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline
CID 160775888
2-(3,5-dimethylphenyl)-6,7-diethylquinoline
CID 140607988

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline?
The IUPAC name of 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline (CID 175323095) is 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline.
What is the SMILES notation for 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline?
The canonical SMILES for 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline is Cc1cc(C)cc(-c2ccc3c(CC(F)C(C(F)F)C(F)(F)F)cccc3n2)c1.
What is the InChIKey of 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline?
The InChIKey is HCBLLNPSUUQMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N/c1-12-8-13(2)10-15(9-12)18-7-6-16-14(4-3-5-19(16)29-18)11-17(23)20(21(24)25)22(26,27)28/h3-10,17,20-21H,11H2,1-2H3.
What are the key properties of 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline?
5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline has a molecular weight of 411.39 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline is sourced from PubChem (CID 175323095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).