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

C13H18F2N2O4 — CID 103146479

IUPAC2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H18F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-3-1-2-4-9(8)13(18)19/h8-10H,1-7H2,(H,18,19)
InChIKeyNBPPXTHIXOTYAE-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.25
Rot. Bonds7

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

2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 103146479) has the molecular formula C13H18F2N2O4 and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
PubChem CID103146479
Molecular FormulaC13H18F2N2O4
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H18F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-3-1-2-4-9(8)13(18)19/h8-10H,1-7H2,(H,18,19)
InChIKeyNBPPXTHIXOTYAE-UHFFFAOYSA-N
XLogP2.25
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (CID 103146479) is 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nc(CCOCC(F)F)no1.
What is the InChIKey of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NBPPXTHIXOTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O4/c14-10(15)7-20-6-5-11-16-12(21-17-11)8-3-1-2-4-9(8)13(18)19/h8-10H,1-7H2,(H,18,19).
What are the key properties of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103146479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).