(1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

C12H13F3N2O4 — CID 103473202

IUPAC(1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)6-20-5-9-16-10(21-17-9)7-3-1-2-4-8(7)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)/t7-,8+/m1/s1
InChIKeyXXVFJGKJBZGLQC-SFYZADRCSA-N
MW306.24 g/mol
LogP2.28
Rot. Bonds5

About (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 103473202) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID103473202
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)6-20-5-9-16-10(21-17-9)7-3-1-2-4-8(7)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)/t7-,8+/m1/s1
InChIKeyXXVFJGKJBZGLQC-SFYZADRCSA-N
XLogP2.28
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 103473202) is (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc(COCC(F)(F)F)no1.
What is the InChIKey of (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XXVFJGKJBZGLQC-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)6-20-5-9-16-10(21-17-9)7-3-1-2-4-8(7)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)/t7-,8+/m1/s1.
What are the key properties of (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103473202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).