ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate

C8H5F7N2O3 — CID 102283407

IUPACethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H5F7N2O3/c1-2-19-4(18)3-16-5(20-17-3)6(9,10)7(11,12)8(13,14)15/h2H2,1H3
InChIKeyBTHWYMHGWVEGCP-UHFFFAOYSA-N
MW310.13 g/mol
LogP2.54
Rot. Bonds4

About ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 102283407) has the molecular formula C8H5F7N2O3 and a molecular weight of 310.13 g/mol. Its IUPAC name is ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID102283407
Molecular FormulaC8H5F7N2O3
Molecular Weight310.13 g/mol
Exact Mass310.02
IUPAC Nameethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H5F7N2O3/c1-2-19-4(18)3-16-5(20-17-3)6(9,10)7(11,12)8(13,14)15/h2H2,1H3
InChIKeyBTHWYMHGWVEGCP-UHFFFAOYSA-N
XLogP2.54
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(ethylamino)propan-2-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631655
ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379501
ethyl 5-[(1R)-1-amino-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104899651
ethyl 5-[1-(aminomethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631594
ethyl 5-(2-methoxyethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379498
ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631699
ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
CID 104915929
ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
CID 137420113
ethyl 5-cyclopentyl-1,2,4-oxadiazole-3-carboxylate
CID 63379547
ethyl 5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107002989
ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 95380682
ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631682

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate (CID 102283407) is ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is BTHWYMHGWVEGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7N2O3/c1-2-19-4(18)3-16-5(20-17-3)6(9,10)7(11,12)8(13,14)15/h2H2,1H3.
What are the key properties of ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 310.13 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 102283407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).