4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid

C13H17F3N2O3 — CID 130179821

IUPAC4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC(c2noc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)12-17-10(18-21-12)8-4-2-1-3-5-9(7-6-8)11(19)20/h8-9H,1-7H2,(H,19,20)
InChIKeyIGQWESJYCRYZMK-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.62
Rot. Bonds2

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

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid (PubChem CID 130179821) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid
PubChem CID130179821
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC(c2noc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)12-17-10(18-21-12)8-4-2-1-3-5-9(7-6-8)11(19)20/h8-9H,1-7H2,(H,19,20)
InChIKeyIGQWESJYCRYZMK-UHFFFAOYSA-N
XLogP3.62
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid?
The IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid (CID 130179821) is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid is O=C(O)C1CCCCCC(c2noc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid?
The InChIKey is IGQWESJYCRYZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)12-17-10(18-21-12)8-4-2-1-3-5-9(7-6-8)11(19)20/h8-9H,1-7H2,(H,19,20).
What are the key properties of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid?
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid is sourced from PubChem (CID 130179821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).