6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile

C19H16FN3O — CID 50768558

IUPAC6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
SMILESCCOc1ccc2ncc(C#N)c(NCc3ccc(F)cc3)c2c1
InChIInChI=1S/C19H16FN3O/c1-2-24-16-7-8-18-17(9-16)19(14(10-21)12-22-18)23-11-13-3-5-15(20)6-4-13/h3-9,12H,2,11H2,1H3,(H,22,23)
InChIKeyRHLJDYQHCRTBGK-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.26
Rot. Bonds5

About 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile

6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile (PubChem CID 50768558) has the molecular formula C19H16FN3O and a molecular weight of 321.36 g/mol. Its IUPAC name is 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
PubChem CID50768558
Molecular FormulaC19H16FN3O
Molecular Weight321.36 g/mol
Exact Mass321.13
IUPAC Name6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
SMILESCCOc1ccc2ncc(C#N)c(NCc3ccc(F)cc3)c2c1
InChIInChI=1S/C19H16FN3O/c1-2-24-16-7-8-18-17(9-16)19(14(10-21)12-22-18)23-11-13-3-5-15(20)6-4-13/h3-9,12H,2,11H2,1H3,(H,22,23)
InChIKeyRHLJDYQHCRTBGK-UHFFFAOYSA-N
XLogP4.26
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile (CID 50768558) is 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile is CCOc1ccc2ncc(C#N)c(NCc3ccc(F)cc3)c2c1.
What is the InChIKey of 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile?
The InChIKey is RHLJDYQHCRTBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O/c1-2-24-16-7-8-18-17(9-16)19(14(10-21)12-22-18)23-11-13-3-5-15(20)6-4-13/h3-9,12H,2,11H2,1H3,(H,22,23).
What are the key properties of 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile?
6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 321.36 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 50768558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).