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

C20H20F3NO — CID 45484223

IUPAC2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C20H20F3NO/c1-13-11-19(2,3)24-18-9-8-16(10-17(13)18)25-12-14-4-6-15(7-5-14)20(21,22)23/h4-11,24H,12H2,1-3H3
InChIKeyHUHMCZYBKVFXNJ-UHFFFAOYSA-N
MW347.38 g/mol
LogP5.89
Rot. Bonds3

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

2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline (PubChem CID 45484223) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline
PubChem CID45484223
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C20H20F3NO/c1-13-11-19(2,3)24-18-9-8-16(10-17(13)18)25-12-14-4-6-15(7-5-14)20(21,22)23/h4-11,24H,12H2,1-3H3
InChIKeyHUHMCZYBKVFXNJ-UHFFFAOYSA-N
XLogP5.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.38
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline (CID 45484223) is 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline is CC1=CC(C)(C)Nc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline?
The InChIKey is HUHMCZYBKVFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO/c1-13-11-19(2,3)24-18-9-8-16(10-17(13)18)25-12-14-4-6-15(7-5-14)20(21,22)23/h4-11,24H,12H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline?
2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline has a molecular weight of 347.38 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline is sourced from PubChem (CID 45484223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).