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

C8H9F3INO — CID 135028751

IUPAC5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole
SMILESCCCCc1onc(C(F)(F)F)c1I
InChIInChI=1S/C8H9F3INO/c1-2-3-4-5-6(12)7(13-14-5)8(9,10)11/h2-4H2,1H3
InChIKeyYJSCBTDKXAFAOQ-UHFFFAOYSA-N
MW319.06 g/mol
LogP3.64
Rot. Bonds3

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

5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole (PubChem CID 135028751) has the molecular formula C8H9F3INO and a molecular weight of 319.06 g/mol. Its IUPAC name is 5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole
PubChem CID135028751
Molecular FormulaC8H9F3INO
Molecular Weight319.06 g/mol
Exact Mass318.97
IUPAC Name5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole
SMILESCCCCc1onc(C(F)(F)F)c1I
InChIInChI=1S/C8H9F3INO/c1-2-3-4-5-6(12)7(13-14-5)8(9,10)11/h2-4H2,1H3
InChIKeyYJSCBTDKXAFAOQ-UHFFFAOYSA-N
XLogP3.64
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.06
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole (CID 135028751) is 5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole is CCCCc1onc(C(F)(F)F)c1I.
What is the InChIKey of 5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole?
The InChIKey is YJSCBTDKXAFAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3INO/c1-2-3-4-5-6(12)7(13-14-5)8(9,10)11/h2-4H2,1H3.
What are the key properties of 5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole?
5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole has a molecular weight of 319.06 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 135028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).