2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline

C19H18F3N — CID 23433539

IUPAC2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C19H18F3N/c1-12-11-18(2,3)23-17-8-7-14(10-16(12)17)13-5-4-6-15(9-13)19(20,21)22/h4-11,23H,1-3H3
InChIKeyOXYSLYGBHUFVNA-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.98
Rot. Bonds1

About 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline

2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline (PubChem CID 23433539) has the molecular formula C19H18F3N and a molecular weight of 317.35 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline
PubChem CID23433539
Molecular FormulaC19H18F3N
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C19H18F3N/c1-12-11-18(2,3)23-17-8-7-14(10-16(12)17)13-5-4-6-15(9-13)19(20,21)22/h4-11,23H,1-3H3
InChIKeyOXYSLYGBHUFVNA-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline (CID 23433539) is 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline is CC1=CC(C)(C)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline?
The InChIKey is OXYSLYGBHUFVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N/c1-12-11-18(2,3)23-17-8-7-14(10-16(12)17)13-5-4-6-15(9-13)19(20,21)22/h4-11,23H,1-3H3.
What are the key properties of 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline?
2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline has a molecular weight of 317.35 g/mol, XLogP of 5.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline is sourced from PubChem (CID 23433539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).