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

C8H7F3N2O3 — CID 61392838

IUPAC2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)2-5-12-6(16-13-5)3-1-4(3)7(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyMSIYFURTENAJKS-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.36
Rot. Bonds3

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

2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 61392838) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID61392838
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)2-5-12-6(16-13-5)3-1-4(3)7(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyMSIYFURTENAJKS-UHFFFAOYSA-N
XLogP1.36
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-(Propan-2-yl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 28949628
2,3-Dimethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392824
2-Ethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392836
4-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 61392851
3,3-Dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62934903
3-Methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62942405
2,2-Dimethyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64835004
2-[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 79952704
3,3-Dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 79954404
4-[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 79954405
2,2-Dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 79954583
3-Methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 79954882

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 61392838) is 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1nc(CC(F)(F)F)no1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is MSIYFURTENAJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)2-5-12-6(16-13-5)3-1-4(3)7(14)15/h3-4H,1-2H2,(H,14,15).
What are the key properties of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 236.15 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 61392838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).