2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine

C26H21F3N2O — CID 130343221

IUPAC2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc4c(CCC(F)(F)F)cccc4n3)c(C)c(C)cc12
InChIInChI=1S/C26H21F3N2O/c1-14-13-20-19-8-7-15(2)30-25(19)32-24(20)23(16(14)3)22-10-9-18-17(11-12-26(27,28)29)5-4-6-21(18)31-22/h4-10,13H,11-12H2,1-3H3
InChIKeyAXYJDWCVVWSNKP-UHFFFAOYSA-N
MW434.46 g/mol
LogP7.62
Rot. Bonds3

About 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine

2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 130343221) has the molecular formula C26H21F3N2O and a molecular weight of 434.46 g/mol. Its IUPAC name is 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID130343221
Molecular FormulaC26H21F3N2O
Molecular Weight434.46 g/mol
Exact Mass434.16
IUPAC Name2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc4c(CCC(F)(F)F)cccc4n3)c(C)c(C)cc12
InChIInChI=1S/C26H21F3N2O/c1-14-13-20-19-8-7-15(2)30-25(19)32-24(20)23(16(14)3)22-10-9-18-17(11-12-26(27,28)29)5-4-6-21(18)31-22/h4-10,13H,11-12H2,1-3H3
InChIKeyAXYJDWCVVWSNKP-UHFFFAOYSA-N
XLogP7.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 130343221) is 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc4c(CCC(F)(F)F)cccc4n3)c(C)c(C)cc12.
What is the InChIKey of 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is AXYJDWCVVWSNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O/c1-14-13-20-19-8-7-15(2)30-25(19)32-24(20)23(16(14)3)22-10-9-18-17(11-12-26(27,28)29)5-4-6-21(18)31-22/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 434.46 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 130343221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).