ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid

C9H11F3N2O3 — CID 153363893

IUPACethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC.O=C(O)c1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C7H5F3N2O3.C2H6/c8-7(9,10)6(1-2-6)5-11-3(4(13)14)12-15-5;1-2/h1-2H2,(H,13,14);1-2H3
InChIKeyOFMCCPDWAJCBFS-UHFFFAOYSA-N
MW252.19 g/mol
LogP2.39
Rot. Bonds2

About ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid

ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 153363893) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Nameethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID153363893
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nameethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC.O=C(O)c1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C7H5F3N2O3.C2H6/c8-7(9,10)6(1-2-6)5-11-3(4(13)14)12-15-5;1-2/h1-2H2,(H,13,14);1-2H3
InChIKeyOFMCCPDWAJCBFS-UHFFFAOYSA-N
XLogP2.39
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 153363893) is ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid is CC.O=C(O)c1noc(C2(C(F)(F)F)CC2)n1.
What is the InChIKey of ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is OFMCCPDWAJCBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3.C2H6/c8-7(9,10)6(1-2-6)5-11-3(4(13)14)12-15-5;1-2/h1-2H2,(H,13,14);1-2H3.
What are the key properties of ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid?
ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 153363893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).