2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C9H9F3N2O4 — CID 103473237

IUPAC2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)3-17-2-6-13-7(18-14-6)4-1-5(4)8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyKUPZZTCCSCWNKU-UHFFFAOYSA-N
MW266.17 g/mol
LogP1.34
Rot. Bonds5

About 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 103473237) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID103473237
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)3-17-2-6-13-7(18-14-6)4-1-5(4)8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyKUPZZTCCSCWNKU-UHFFFAOYSA-N
XLogP1.34
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 103473237) is 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is KUPZZTCCSCWNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c10-9(11,12)3-17-2-6-13-7(18-14-6)4-1-5(4)8(15)16/h4-5H,1-3H2,(H,15,16).
What are the key properties of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 266.17 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103473237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).