3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile

C15H15FN2O2 — CID 19038326

IUPAC3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
SMILESCc1cc(CCCOc2c(C)cc(C#N)cc2F)on1
InChIInChI=1S/C15H15FN2O2/c1-10-6-12(9-17)8-14(16)15(10)19-5-3-4-13-7-11(2)18-20-13/h6-8H,3-5H2,1-2H3
InChIKeyPGSWXHYEFCUZOZ-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.31
Rot. Bonds5

About 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile

3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile (PubChem CID 19038326) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
PubChem CID19038326
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
SMILESCc1cc(CCCOc2c(C)cc(C#N)cc2F)on1
InChIInChI=1S/C15H15FN2O2/c1-10-6-12(9-17)8-14(16)15(10)19-5-3-4-13-7-11(2)18-20-13/h6-8H,3-5H2,1-2H3
InChIKeyPGSWXHYEFCUZOZ-UHFFFAOYSA-N
XLogP3.31
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The IUPAC name of 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile (CID 19038326) is 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile is Cc1cc(CCCOc2c(C)cc(C#N)cc2F)on1.
What is the InChIKey of 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The InChIKey is PGSWXHYEFCUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-6-12(9-17)8-14(16)15(10)19-5-3-4-13-7-11(2)18-20-13/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile has a molecular weight of 274.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile is sourced from PubChem (CID 19038326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).