5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile

C5F3IN2O — CID 135394322

IUPAC5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C(F)(F)F)oc1I
InChIInChI=1S/C5F3IN2O/c6-5(7,8)4-11-2(1-10)3(9)12-4
InChIKeyOUBLMQSNKAIHEH-UHFFFAOYSA-N
MW287.97 g/mol
LogP2.17
Rot. Bonds

About 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile

5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 135394322) has the molecular formula C5F3IN2O and a molecular weight of 287.97 g/mol. Its IUPAC name is 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile
PubChem CID135394322
Molecular FormulaC5F3IN2O
Molecular Weight287.97 g/mol
Exact Mass287.90
IUPAC Name5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C(F)(F)F)oc1I
InChIInChI=1S/C5F3IN2O/c6-5(7,8)4-11-2(1-10)3(9)12-4
InChIKeyOUBLMQSNKAIHEH-UHFFFAOYSA-N
XLogP2.17
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.97
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile (CID 135394322) is 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(C(F)(F)F)oc1I.
What is the InChIKey of 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is OUBLMQSNKAIHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F3IN2O/c6-5(7,8)4-11-2(1-10)3(9)12-4.
What are the key properties of 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile?
5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 287.97 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(trifluoromethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135394322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).