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

C14H12FIN2O2 — CID 54325568

IUPAC3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile
SMILESCc1nocc1CCCOc1c(F)cc(C#N)cc1I
InChIInChI=1S/C14H12FIN2O2/c1-9-11(8-20-18-9)3-2-4-19-14-12(15)5-10(7-17)6-13(14)16/h5-6,8H,2-4H2,1H3
InChIKeySUQUHXGTEAPJSI-UHFFFAOYSA-N
MW386.16 g/mol
LogP3.61
Rot. Bonds5

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

3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile (PubChem CID 54325568) has the molecular formula C14H12FIN2O2 and a molecular weight of 386.16 g/mol. Its IUPAC name is 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile
PubChem CID54325568
Molecular FormulaC14H12FIN2O2
Molecular Weight386.16 g/mol
Exact Mass385.99
IUPAC Name3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile
SMILESCc1nocc1CCCOc1c(F)cc(C#N)cc1I
InChIInChI=1S/C14H12FIN2O2/c1-9-11(8-20-18-9)3-2-4-19-14-12(15)5-10(7-17)6-13(14)16/h5-6,8H,2-4H2,1H3
InChIKeySUQUHXGTEAPJSI-UHFFFAOYSA-N
XLogP3.61
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile?
The IUPAC name of 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile (CID 54325568) is 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile is Cc1nocc1CCCOc1c(F)cc(C#N)cc1I.
What is the InChIKey of 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile?
The InChIKey is SUQUHXGTEAPJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN2O2/c1-9-11(8-20-18-9)3-2-4-19-14-12(15)5-10(7-17)6-13(14)16/h5-6,8H,2-4H2,1H3.
What are the key properties of 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile?
3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile has a molecular weight of 386.16 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzonitrile is sourced from PubChem (CID 54325568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).