3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile

C18H13FN2O2S — CID 138471347

IUPAC3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(-c3cncs3)c2)c(F)c1
InChIInChI=1S/C18H13FN2O2S/c19-16-8-13(10-20)4-5-17(16)23-7-6-22-15-3-1-2-14(9-15)18-11-21-12-24-18/h1-5,8-9,11-12H,6-7H2
InChIKeyCZFOGHIVPVYALU-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.28
Rot. Bonds6

About 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile

3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471347) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471347
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Name3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(-c3cncs3)c2)c(F)c1
InChIInChI=1S/C18H13FN2O2S/c19-16-8-13(10-20)4-5-17(16)23-7-6-22-15-3-1-2-14(9-15)18-11-21-12-24-18/h1-5,8-9,11-12H,6-7H2
InChIKeyCZFOGHIVPVYALU-UHFFFAOYSA-N
XLogP4.28
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.28
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 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile (CID 138471347) is 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile is N#Cc1ccc(OCCOc2cccc(-c3cncs3)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is CZFOGHIVPVYALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c19-16-8-13(10-20)4-5-17(16)23-7-6-22-15-3-1-2-14(9-15)18-11-21-12-24-18/h1-5,8-9,11-12H,6-7H2.
What are the key properties of 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile?
3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 340.38 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).