ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C9H9F3N2O3 — CID 82008648

IUPACethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(C(F)(F)F)no2)CC1
InChIInChI=1S/C9H9F3N2O3/c1-2-16-7(15)8(3-4-8)6-13-5(14-17-6)9(10,11)12/h2-4H2,1H3
InChIKeyFIYGRJRRIWWMDH-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.68
Rot. Bonds3

About ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 82008648) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID82008648
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Nameethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(C(F)(F)F)no2)CC1
InChIInChI=1S/C9H9F3N2O3/c1-2-16-7(15)8(3-4-8)6-13-5(14-17-6)9(10,11)12/h2-4H2,1H3
InChIKeyFIYGRJRRIWWMDH-UHFFFAOYSA-N
XLogP1.68
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 82008648) is ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(C(F)(F)F)no2)CC1.
What is the InChIKey of ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is FIYGRJRRIWWMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-2-16-7(15)8(3-4-8)6-13-5(14-17-6)9(10,11)12/h2-4H2,1H3.
What are the key properties of ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 250.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 82008648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).