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

C12H15F3N2O3 — CID 66677781

IUPAC4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(CCC(F)(F)F)o2)CC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)6-5-9-16-17-10(20-9)7-1-3-8(4-2-7)11(18)19/h7-8H,1-6H2,(H,18,19)
InChIKeyCLIWQBQATZLFBA-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.92
Rot. Bonds4

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

4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 66677781) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID66677781
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc(CCC(F)(F)F)o2)CC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)6-5-9-16-17-10(20-9)7-1-3-8(4-2-7)11(18)19/h7-8H,1-6H2,(H,18,19)
InChIKeyCLIWQBQATZLFBA-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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid (CID 66677781) is 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nnc(CCC(F)(F)F)o2)CC1.
What is the InChIKey of 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CLIWQBQATZLFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)6-5-9-16-17-10(20-9)7-1-3-8(4-2-7)11(18)19/h7-8H,1-6H2,(H,18,19).
What are the key properties of 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-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 4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66677781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).