8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine

C22H20BrF3N2 — CID 118857493

IUPAC8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
SMILESCC1(C)CC(C)(C)c2cc(-c3ncc(Br)c4nc(C(F)(F)F)ccc34)ccc21
InChIInChI=1S/C22H20BrF3N2/c1-20(2)11-21(3,4)15-9-12(5-7-14(15)20)18-13-6-8-17(22(24,25)26)28-19(13)16(23)10-27-18/h5-10H,11H2,1-4H3
InChIKeyQRJYKVAPLZCVFZ-UHFFFAOYSA-N
MW449.31 g/mol
LogP7.04
Rot. Bonds1

About 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine

8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine (PubChem CID 118857493) has the molecular formula C22H20BrF3N2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine.

Molecular Properties

Compound Name8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
PubChem CID118857493
Molecular FormulaC22H20BrF3N2
Molecular Weight449.31 g/mol
Exact Mass448.08
IUPAC Name8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
SMILESCC1(C)CC(C)(C)c2cc(-c3ncc(Br)c4nc(C(F)(F)F)ccc34)ccc21
InChIInChI=1S/C22H20BrF3N2/c1-20(2)11-21(3,4)15-9-12(5-7-14(15)20)18-13-6-8-17(22(24,25)26)28-19(13)16(23)10-27-18/h5-10H,11H2,1-4H3
InChIKeyQRJYKVAPLZCVFZ-UHFFFAOYSA-N
XLogP7.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine?
The IUPAC name of 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine (CID 118857493) is 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine.
What is the SMILES notation for 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine?
The canonical SMILES for 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine is CC1(C)CC(C)(C)c2cc(-c3ncc(Br)c4nc(C(F)(F)F)ccc34)ccc21.
What is the InChIKey of 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine?
The InChIKey is QRJYKVAPLZCVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2/c1-20(2)11-21(3,4)15-9-12(5-7-14(15)20)18-13-6-8-17(22(24,25)26)28-19(13)16(23)10-27-18/h5-10H,11H2,1-4H3.
What are the key properties of 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine?
8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine has a molecular weight of 449.31 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine is sourced from PubChem (CID 118857493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).