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

C20H18FN3O2 — CID 138471326

IUPAC3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile
SMILESCc1nccn1-c1cccc(OCC(C)Oc2ccc(C#N)cc2F)c1
InChIInChI=1S/C20H18FN3O2/c1-14(26-20-7-6-16(12-22)10-19(20)21)13-25-18-5-3-4-17(11-18)24-9-8-23-15(24)2/h3-11,14H,13H2,1-2H3
InChIKeyOVHLCLCOZRFQHN-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.04
Rot. Bonds6

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

3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile (PubChem CID 138471326) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile
PubChem CID138471326
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile
SMILESCc1nccn1-c1cccc(OCC(C)Oc2ccc(C#N)cc2F)c1
InChIInChI=1S/C20H18FN3O2/c1-14(26-20-7-6-16(12-22)10-19(20)21)13-25-18-5-3-4-17(11-18)24-9-8-23-15(24)2/h3-11,14H,13H2,1-2H3
InChIKeyOVHLCLCOZRFQHN-UHFFFAOYSA-N
XLogP4.04
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]propoxy]benzonitrile
CID 138471472
3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471321
4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile
CID 138486313
3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471483
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane
CID 142544641
3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile
CID 107666517
2-methyl-1-[3-(trifluoromethoxy)phenyl]imidazole
CID 173241716
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane
CID 142544647
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile (CID 138471326) is 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile is Cc1nccn1-c1cccc(OCC(C)Oc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile?
The InChIKey is OVHLCLCOZRFQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-14(26-20-7-6-16(12-22)10-19(20)21)13-25-18-5-3-4-17(11-18)24-9-8-23-15(24)2/h3-11,14H,13H2,1-2H3.
What are the key properties of 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile?
3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile has a molecular weight of 351.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile is sourced from PubChem (CID 138471326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).