2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine

C28H22F6N2O — CID 130343223

IUPAC2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4n3)c(C)c(C)cc12
InChIInChI=1S/C28H22F6N2O/c1-14-12-20-19-9-8-15(2)35-25(19)37-24(20)23(16(14)3)22-11-10-18-17(6-5-7-21(18)36-22)13-26(4,27(29,30)31)28(32,33)34/h5-12H,13H2,1-4H3
InChIKeyRYXUWXUHEIAQFX-UHFFFAOYSA-N
MW516.49 g/mol
LogP8.79
Rot. Bonds3

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

2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 130343223) has the molecular formula C28H22F6N2O and a molecular weight of 516.49 g/mol. Its IUPAC name is 2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID130343223
Molecular FormulaC28H22F6N2O
Molecular Weight516.49 g/mol
Exact Mass516.16
IUPAC Name2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4n3)c(C)c(C)cc12
InChIInChI=1S/C28H22F6N2O/c1-14-12-20-19-9-8-15(2)35-25(19)37-24(20)23(16(14)3)22-11-10-18-17(6-5-7-21(18)36-22)13-26(4,27(29,30)31)28(32,33)34/h5-12H,13H2,1-4H3
InChIKeyRYXUWXUHEIAQFX-UHFFFAOYSA-N
XLogP8.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 130343223) is 2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4n3)c(C)c(C)cc12.
What is the InChIKey of 2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RYXUWXUHEIAQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O/c1-14-12-20-19-9-8-15(2)35-25(19)37-24(20)23(16(14)3)22-11-10-18-17(6-5-7-21(18)36-22)13-26(4,27(29,30)31)28(32,33)34/h5-12H,13H2,1-4H3.
What are the key properties of 2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,6,7-trimethyl-8-[5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 516.49 g/mol, XLogP of 8.79, 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-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 130343223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).