2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole

C5HF6IN2O — CID 103311357

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole
SMILESFC(F)(F)C(c1nnc(I)o1)C(F)(F)F
InChIInChI=1S/C5HF6IN2O/c6-4(7,8)1(5(9,10)11)2-13-14-3(12)15-2/h1H
InChIKeyGNNRGGIQOJEIKN-UHFFFAOYSA-N
MW345.97 g/mol
LogP2.88
Rot. Bonds1

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole (PubChem CID 103311357) has the molecular formula C5HF6IN2O and a molecular weight of 345.97 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole
PubChem CID103311357
Molecular FormulaC5HF6IN2O
Molecular Weight345.97 g/mol
Exact Mass345.90
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole
SMILESFC(F)(F)C(c1nnc(I)o1)C(F)(F)F
InChIInChI=1S/C5HF6IN2O/c6-4(7,8)1(5(9,10)11)2-13-14-3(12)15-2/h1H
InChIKeyGNNRGGIQOJEIKN-UHFFFAOYSA-N
XLogP2.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.97
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-(3-methylbutan-2-yl)-1,3,4-oxadiazole
CID 114771691
2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole
CID 114771699
2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole
CID 114771658
5-iodo-N-methyl-1,3,4-oxadiazol-2-amine
CID 146438012
2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole
CID 114771629
4-cyclopropyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-5-carboxylic acid
CID 103311248
1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55124209
1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 103310854
4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile
CID 170756188
2-propan-2-yl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
CID 169163359
2-propan-2-yl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,3,4-oxadiazole
CID 169162789
2-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole (CID 103311357) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole is FC(F)(F)C(c1nnc(I)o1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole?
The InChIKey is GNNRGGIQOJEIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF6IN2O/c6-4(7,8)1(5(9,10)11)2-13-14-3(12)15-2/h1H.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole has a molecular weight of 345.97 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-5-iodo-1,3,4-oxadiazole is sourced from PubChem (CID 103311357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).