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

C15H15FN2O2 — CID 54198933

IUPAC3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile
SMILESCc1cc(C#N)cc(F)c1OCCCc1conc1C
InChIInChI=1S/C15H15FN2O2/c1-10-6-12(8-17)7-14(16)15(10)19-5-3-4-13-9-20-18-11(13)2/h6-7,9H,3-5H2,1-2H3
InChIKeyPNVQQNZLLRSOCV-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.31
Rot. Bonds5

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

3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile (PubChem CID 54198933) 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-4-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile
PubChem CID54198933
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile
SMILESCc1cc(C#N)cc(F)c1OCCCc1conc1C
InChIInChI=1S/C15H15FN2O2/c1-10-6-12(8-17)7-14(16)15(10)19-5-3-4-13-9-20-18-11(13)2/h6-7,9H,3-5H2,1-2H3
InChIKeyPNVQQNZLLRSOCV-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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Related Compounds

3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 14981815
Cambridge id 5540414
CID 871320
3-(4-Ethoxyphenyl)isoxazole-5-carbonitrile
CID 920301
4-[3-(3-Methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile
CID 19038288
3-Fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 19038326
3-Fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 19038332
3,5-Difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 19374919
4-[5-(3-Methyl-1,2-oxazol-4-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
CID 20064097
3-fluoro-N'-hydroxy-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide
CID 53643318
3-Fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile
CID 54325568
4-[5-(3-Methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
CID 54412549
3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide
CID 54482409

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile?
The IUPAC name of 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile (CID 54198933) is 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile is Cc1cc(C#N)cc(F)c1OCCCc1conc1C.
What is the InChIKey of 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile?
The InChIKey is PNVQQNZLLRSOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-6-12(8-17)7-14(16)15(10)19-5-3-4-13-9-20-18-11(13)2/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile?
3-fluoro-5-methyl-4-[3-(3-methyl-1,2-oxazol-4-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-4-yl)propoxy]benzonitrile is sourced from PubChem (CID 54198933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).