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

C20H16F3N3O3 — CID 138486313

IUPAC4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile
SMILESCc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2OC(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O3/c1-14-25-7-8-26(14)16-3-2-4-17(12-16)27-9-10-28-18-6-5-15(13-24)11-19(18)29-20(21,22)23/h2-8,11-12H,9-10H2,1H3
InChIKeyFWCKRRCNOBRCHS-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.41
Rot. Bonds7

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

4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile (PubChem CID 138486313) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile
PubChem CID138486313
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile
SMILESCc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2OC(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O3/c1-14-25-7-8-26(14)16-3-2-4-17(12-16)27-9-10-28-18-6-5-15(13-24)11-19(18)29-20(21,22)23/h2-8,11-12H,9-10H2,1H3
InChIKeyFWCKRRCNOBRCHS-UHFFFAOYSA-N
XLogP4.41
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[3-(trifluoromethoxy)phenyl]imidazole
CID 173241716
3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile
CID 138471326
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane
CID 142544647
3-fluoro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]propoxy]benzonitrile
CID 138471472
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane
CID 142544641
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
4-(4-cyano-2-methoxyphenoxy)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55712515
2-methyl-1-[3-(trifluoromethoxy)phenyl]pyrrole
CID 70285773
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile
CID 138471277
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
2-(3-cyanophenoxy)-N-[2-(2-methylimidazol-1-yl)-3-pyridinyl]acetamide
CID 75479938

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile (CID 138486313) is 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile is Cc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2OC(F)(F)F)c1.
What is the InChIKey of 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile?
The InChIKey is FWCKRRCNOBRCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-14-25-7-8-26(14)16-3-2-4-17(12-16)27-9-10-28-18-6-5-15(13-24)11-19(18)29-20(21,22)23/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile?
4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile has a molecular weight of 403.36 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 138486313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).