1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine

C26H20F6N2O — CID 86573794

IUPAC1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine
SMILESCCn1cc/c(=N\c2ccc(Oc3cccc(CC(F)(F)F)c3)cc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C26H20F6N2O/c1-2-34-13-12-23(22-11-6-18(15-24(22)34)26(30,31)32)33-19-7-9-20(10-8-19)35-21-5-3-4-17(14-21)16-25(27,28)29/h3-15H,2,16H2,1H3/b33-23+
InChIKeyMFYMCIJDMDVSJU-GZZLJNBRSA-N
MW490.45 g/mol
LogP7.81
Rot. Bonds5

About 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine

1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine (PubChem CID 86573794) has the molecular formula C26H20F6N2O and a molecular weight of 490.45 g/mol. Its IUPAC name is 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine.

Molecular Properties

Compound Name1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine
PubChem CID86573794
Molecular FormulaC26H20F6N2O
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Name1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine
SMILESCCn1cc/c(=N\c2ccc(Oc3cccc(CC(F)(F)F)c3)cc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C26H20F6N2O/c1-2-34-13-12-23(22-11-6-18(15-24(22)34)26(30,31)32)33-19-7-9-20(10-8-19)35-21-5-3-4-17(14-21)16-25(27,28)29/h3-15H,2,16H2,1H3/b33-23+
InChIKeyMFYMCIJDMDVSJU-GZZLJNBRSA-N
XLogP7.81
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine?
The IUPAC name of 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine (CID 86573794) is 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine.
What is the SMILES notation for 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine?
The canonical SMILES for 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine is CCn1cc/c(=N\c2ccc(Oc3cccc(CC(F)(F)F)c3)cc2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine?
The InChIKey is MFYMCIJDMDVSJU-GZZLJNBRSA-N. The full InChI is InChI=1S/C26H20F6N2O/c1-2-34-13-12-23(22-11-6-18(15-24(22)34)26(30,31)32)33-19-7-9-20(10-8-19)35-21-5-3-4-17(14-21)16-25(27,28)29/h3-15H,2,16H2,1H3/b33-23+.
What are the key properties of 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine?
1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine has a molecular weight of 490.45 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine is sourced from PubChem (CID 86573794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).