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

C12H15F3N2O4 — CID 103146462

IUPAC2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H15F3N2O4/c1-11(2)7(8(11)10(18)19)9-16-6(17-21-9)3-4-20-5-12(13,14)15/h7-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyFZTUVSFVZOCJQJ-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.02
Rot. Bonds6

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

2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 103146462) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID103146462
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H15F3N2O4/c1-11(2)7(8(11)10(18)19)9-16-6(17-21-9)3-4-20-5-12(13,14)15/h7-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyFZTUVSFVZOCJQJ-UHFFFAOYSA-N
XLogP2.02
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 103146462) is 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is FZTUVSFVZOCJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-11(2)7(8(11)10(18)19)9-16-6(17-21-9)3-4-20-5-12(13,14)15/h7-8H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 308.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103146462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).