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

C11H13F3N2O3 — CID 61392999

IUPAC2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)5-8-15-9(19-16-8)6-3-1-2-4-7(6)10(17)18/h6-7H,1-5H2,(H,17,18)
InChIKeyBQQCBTCDKFCIHG-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.53
Rot. Bonds3

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

2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 61392999) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
PubChem CID61392999
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)5-8-15-9(19-16-8)6-3-1-2-4-7(6)10(17)18/h6-7H,1-5H2,(H,17,18)
InChIKeyBQQCBTCDKFCIHG-UHFFFAOYSA-N
XLogP2.53
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.53
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
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
2-[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 79955025
5-(4,4-Difluorocyclohexyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 81933339

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (CID 61392999) is 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nc(CC(F)(F)F)no1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BQQCBTCDKFCIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c12-11(13,14)5-8-15-9(19-16-8)6-3-1-2-4-7(6)10(17)18/h6-7H,1-5H2,(H,17,18).
What are the key properties of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 278.23 g/mol, XLogP of 2.53, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61392999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).