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

C12H15F3N2O3 — CID 61392812

IUPAC1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(CC(F)(F)F)no2)CCCCC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)6-8-16-9(20-17-8)7-11(10(18)19)4-2-1-3-5-11/h1-7H2,(H,18,19)
InChIKeyLQZOZMUFLBIQKV-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.75
Rot. Bonds4

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

1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 61392812) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID61392812
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(CC(F)(F)F)no2)CCCCC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)6-8-16-9(20-17-8)7-11(10(18)19)4-2-1-3-5-11/h1-7H2,(H,18,19)
InChIKeyLQZOZMUFLBIQKV-UHFFFAOYSA-N
XLogP2.75
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 61392812) is 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2nc(CC(F)(F)F)no2)CCCCC1.
What is the InChIKey of 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LQZOZMUFLBIQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)6-8-16-9(20-17-8)7-11(10(18)19)4-2-1-3-5-11/h1-7H2,(H,18,19).
What are the key properties of 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid?
1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61392812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).