3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine

C12H16F3N3O2 — CID 103472408

IUPAC3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)5-19-4-8-17-11(20-18-8)9-6-1-2-7(3-6)10(9)16/h6-7,9-10H,1-5,16H2
InChIKeyUQMVQWWKHPXHDT-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.99
Rot. Bonds4

About 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine

3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 103472408) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
PubChem CID103472408
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)5-19-4-8-17-11(20-18-8)9-6-1-2-7(3-6)10(9)16/h6-7,9-10H,1-5,16H2
InChIKeyUQMVQWWKHPXHDT-UHFFFAOYSA-N
XLogP1.99
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (CID 103472408) is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is NC1C2CCC(C2)C1c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is UQMVQWWKHPXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)5-19-4-8-17-11(20-18-8)9-6-1-2-7(3-6)10(9)16/h6-7,9-10H,1-5,16H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 291.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 103472408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).