2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine

C27H23F3N2O — CID 170140370

IUPAC2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(-c2cc(CC(C)(C)C(F)(F)F)c3ccccc3n2)c2oc3nc(C)ccc3c2c1
InChIInChI=1S/C27H23F3N2O/c1-15-11-20-19-10-9-16(2)31-25(19)33-24(20)21(12-15)23-13-17(14-26(3,4)27(28,29)30)18-7-5-6-8-22(18)32-23/h5-13H,14H2,1-4H3
InChIKeyKJHCTMFQYOEOPU-UHFFFAOYSA-N
MW448.49 g/mol
LogP7.94
Rot. Bonds3

About 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine

2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 170140370) has the molecular formula C27H23F3N2O and a molecular weight of 448.49 g/mol. Its IUPAC name is 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID170140370
Molecular FormulaC27H23F3N2O
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(-c2cc(CC(C)(C)C(F)(F)F)c3ccccc3n2)c2oc3nc(C)ccc3c2c1
InChIInChI=1S/C27H23F3N2O/c1-15-11-20-19-10-9-16(2)31-25(19)33-24(20)21(12-15)23-13-17(14-26(3,4)27(28,29)30)18-7-5-6-8-22(18)32-23/h5-13H,14H2,1-4H3
InChIKeyKJHCTMFQYOEOPU-UHFFFAOYSA-N
XLogP7.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 170140370) is 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc(-c2cc(CC(C)(C)C(F)(F)F)c3ccccc3n2)c2oc3nc(C)ccc3c2c1.
What is the InChIKey of 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is KJHCTMFQYOEOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O/c1-15-11-20-19-10-9-16(2)31-25(19)33-24(20)21(12-15)23-13-17(14-26(3,4)27(28,29)30)18-7-5-6-8-22(18)32-23/h5-13H,14H2,1-4H3.
What are the key properties of 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 448.49 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-8-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 170140370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).