ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate

C9H10F2N2O3 — CID 162725027

IUPACethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2(C(F)F)CC2)n1
InChIInChI=1S/C9H10F2N2O3/c1-2-15-6(14)5-12-8(16-13-5)9(3-4-9)7(10)11/h7H,2-4H2,1H3
InChIKeyXTHADAZRUYVQKP-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.54
Rot. Bonds4

About ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 162725027) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID162725027
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Nameethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2(C(F)F)CC2)n1
InChIInChI=1S/C9H10F2N2O3/c1-2-15-6(14)5-12-8(16-13-5)9(3-4-9)7(10)11/h7H,2-4H2,1H3
InChIKeyXTHADAZRUYVQKP-UHFFFAOYSA-N
XLogP1.54
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11242001
CID 11242001
CID 58044425
CID 58044425
CID 58044668
CID 58044668
CID 68081409
CID 68081409
CID 68081410
CID 68081410
CID 68641633
CID 68641633
CID 68641819
CID 68641819
CID 138040527
CID 138040527
CID 144307172
CID 144307172
CID 144307211
CID 144307211
CID 149641686
CID 149641686
CID 149997684
CID 149997684

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate (CID 162725027) is ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2(C(F)F)CC2)n1.
What is the InChIKey of ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is XTHADAZRUYVQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-2-15-6(14)5-12-8(16-13-5)9(3-4-9)7(10)11/h7H,2-4H2,1H3.
What are the key properties of ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 232.19 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(difluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 162725027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).