4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine

C26H17F3N4O — CID 126613677

IUPAC4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine
SMILESFC(F)(F)/C(C/C(=N/c1cnc2ccccc2c1)c1ccco1)=N/c1cnc2ccccc2c1
InChIInChI=1S/C26H17F3N4O/c27-26(28,29)25(33-20-13-18-7-2-4-9-22(18)31-16-20)14-23(24-10-5-11-34-24)32-19-12-17-6-1-3-8-21(17)30-15-19/h1-13,15-16H,14H2/b32-23-,33-25+
InChIKeyCRPYXWOIYIZWCZ-CJKFFMPJSA-N
MW458.44 g/mol
LogP7.22
Rot. Bonds5

About 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine

4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine (PubChem CID 126613677) has the molecular formula C26H17F3N4O and a molecular weight of 458.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine
PubChem CID126613677
Molecular FormulaC26H17F3N4O
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC Name4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine
SMILESFC(F)(F)/C(C/C(=N/c1cnc2ccccc2c1)c1ccco1)=N/c1cnc2ccccc2c1
InChIInChI=1S/C26H17F3N4O/c27-26(28,29)25(33-20-13-18-7-2-4-9-22(18)31-16-20)14-23(24-10-5-11-34-24)32-19-12-17-6-1-3-8-21(17)30-15-19/h1-13,15-16H,14H2/b32-23-,33-25+
InChIKeyCRPYXWOIYIZWCZ-CJKFFMPJSA-N
XLogP7.22
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine?
The IUPAC name of 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine (CID 126613677) is 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine.
What is the SMILES notation for 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine?
The canonical SMILES for 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine is FC(F)(F)/C(C/C(=N/c1cnc2ccccc2c1)c1ccco1)=N/c1cnc2ccccc2c1.
What is the InChIKey of 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine?
The InChIKey is CRPYXWOIYIZWCZ-CJKFFMPJSA-N. The full InChI is InChI=1S/C26H17F3N4O/c27-26(28,29)25(33-20-13-18-7-2-4-9-22(18)31-16-20)14-23(24-10-5-11-34-24)32-19-12-17-6-1-3-8-21(17)30-15-19/h1-13,15-16H,14H2/b32-23-,33-25+.
What are the key properties of 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine?
4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine has a molecular weight of 458.44 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine is sourced from PubChem (CID 126613677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).