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

C25H19F3N2O — CID 130343432

IUPAC2,7-dimethyl-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)ccc12
InChIInChI=1S/C25H19F3N2O/c1-14-6-8-18-19-9-7-15(2)29-24(19)31-23(18)22(14)21-11-10-17-16(12-13-25(26,27)28)4-3-5-20(17)30-21/h3-11H,12-13H2,1-2H3
InChIKeyOINCXEZESRNAKU-UHFFFAOYSA-N
MW420.43 g/mol
LogP7.31
Rot. Bonds3

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

2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 130343432) has the molecular formula C25H19F3N2O and a molecular weight of 420.43 g/mol. Its IUPAC name is 2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID130343432
Molecular FormulaC25H19F3N2O
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name2,7-dimethyl-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)ccc12
InChIInChI=1S/C25H19F3N2O/c1-14-6-8-18-19-9-7-15(2)29-24(19)31-23(18)22(14)21-11-10-17-16(12-13-25(26,27)28)4-3-5-20(17)30-21/h3-11H,12-13H2,1-2H3
InChIKeyOINCXEZESRNAKU-UHFFFAOYSA-N
XLogP7.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 130343432) is 2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,7-dimethyl-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)ccc12.
What is the InChIKey of 2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is OINCXEZESRNAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O/c1-14-6-8-18-19-9-7-15(2)29-24(19)31-23(18)22(14)21-11-10-17-16(12-13-25(26,27)28)4-3-5-20(17)30-21/h3-11H,12-13H2,1-2H3.
What are the key properties of 2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 420.43 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-8-[5-(3,3,3-trifluoropropyl)quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 130343432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).