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

C8H9F3INO — CID 146379121

IUPAC5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole
SMILESCC(C)(C)c1oc(I)nc1C(F)(F)F
InChIInChI=1S/C8H9F3INO/c1-7(2,3)5-4(8(9,10)11)13-6(12)14-5/h1-3H3
InChIKeyCCHNBHFYYRZTAT-UHFFFAOYSA-N
MW319.06 g/mol
LogP3.60
Rot. Bonds

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

5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole (PubChem CID 146379121) has the molecular formula C8H9F3INO and a molecular weight of 319.06 g/mol. Its IUPAC name is 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole
PubChem CID146379121
Molecular FormulaC8H9F3INO
Molecular Weight319.06 g/mol
Exact Mass318.97
IUPAC Name5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole
SMILESCC(C)(C)c1oc(I)nc1C(F)(F)F
InChIInChI=1S/C8H9F3INO/c1-7(2,3)5-4(8(9,10)11)13-6(12)14-5/h1-3H3
InChIKeyCCHNBHFYYRZTAT-UHFFFAOYSA-N
XLogP3.60
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.06
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyl-2-methyl-5-(trifluoromethyl)-1,3-oxazole
CID 57709374
5-Tert-butyl-2-methyl-4-(trifluoromethyl)-1,3-oxazole
CID 57709386
2,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,3-oxazole
CID 58428465
2,5-Di(propan-2-yl)-4-(trifluoromethyl)-1,3-oxazole
CID 58428484
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazole
CID 59459038
2-Methyl-5-propan-2-yl-4-(trifluoromethyl)-1,3-oxazole
CID 68235773
5-Ethyl-2-methyl-4-(trifluoromethyl)-1,3-oxazole
CID 68241587
5-Propan-2-yl-4-(trifluoromethyl)-1,3-oxazole
CID 139342279
Ethane;5-ethyl-2-methyl-4-(trifluoromethyl)-1,3-oxazole
CID 144000893
5-Tert-butyl-2,4-bis(trifluoromethyl)-1,3-oxazole
CID 146377728
5-Tert-butyl-2-fluoro-4-(trifluoromethyl)-1,3-oxazole
CID 146377747
4-Tert-butyl-2-fluoro-5-methyl-1,3-oxazole
CID 146378346

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole (CID 146379121) is 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole is CC(C)(C)c1oc(I)nc1C(F)(F)F.
What is the InChIKey of 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole?
The InChIKey is CCHNBHFYYRZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3INO/c1-7(2,3)5-4(8(9,10)11)13-6(12)14-5/h1-3H3.
What are the key properties of 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole?
5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole has a molecular weight of 319.06 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-iodo-4-(trifluoromethyl)-1,3-oxazole is sourced from PubChem (CID 146379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).