4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile

C19H16FN3O2 — CID 138471289

IUPAC4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESCc1nccn1-c1cc(OCCOc2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C19H16FN3O2/c1-14-22-8-9-23(14)19-12-17(6-7-18(19)20)25-11-10-24-16-4-2-15(13-21)3-5-16/h2-9,12H,10-11H2,1H3
InChIKeyKNTJPQJUHVFUOE-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.65
Rot. Bonds6

About 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile

4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471289) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471289
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESCc1nccn1-c1cc(OCCOc2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C19H16FN3O2/c1-14-22-8-9-23(14)19-12-17(6-7-18(19)20)25-11-10-24-16-4-2-15(13-21)3-5-16/h2-9,12H,10-11H2,1H3
InChIKeyKNTJPQJUHVFUOE-UHFFFAOYSA-N
XLogP3.65
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (CID 138471289) is 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is Cc1nccn1-c1cc(OCCOc2ccc(C#N)cc2)ccc1F.
What is the InChIKey of 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is KNTJPQJUHVFUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-14-22-8-9-23(14)19-12-17(6-7-18(19)20)25-11-10-24-16-4-2-15(13-21)3-5-16/h2-9,12H,10-11H2,1H3.
What are the key properties of 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 337.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-fluoro-3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).