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

C12H15F3N2O3 — CID 79955025

IUPAC2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)6-5-9-16-10(20-17-9)7-3-1-2-4-8(7)11(18)19/h7-8H,1-6H2,(H,18,19)
InChIKeyGDOJAVBBBRFDMN-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.92
Rot. Bonds4

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

2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 79955025) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
PubChem CID79955025
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)6-5-9-16-10(20-17-9)7-3-1-2-4-8(7)11(18)19/h7-8H,1-6H2,(H,18,19)
InChIKeyGDOJAVBBBRFDMN-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 123804876
4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid
CID 130179821
4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid
CID 135303655
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 61392812
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
CID 61392822
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 61392823
2,3-Dimethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392824
2-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 61392999
1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 79953533
1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 79953551
2,3-Dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 79953875
5-(4,4-Difluorocyclohexyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 81933339

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (CID 79955025) is 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nc(CCC(F)(F)F)no1.
What is the InChIKey of 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GDOJAVBBBRFDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)6-5-9-16-10(20-17-9)7-3-1-2-4-8(7)11(18)19/h7-8H,1-6H2,(H,18,19).
What are the key properties of 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79955025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).