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

C12H16F3N3O — CID 79954569

IUPAC3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)4-3-8-17-11(19-18-8)9-6-1-2-7(5-6)10(9)16/h6-7,9-10H,1-5,16H2
InChIKeyDWSJAUZICFACEI-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.41
Rot. Bonds3

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

3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 79954569) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
PubChem CID79954569
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)4-3-8-17-11(19-18-8)9-6-1-2-7(5-6)10(9)16/h6-7,9-10H,1-5,16H2
InChIKeyDWSJAUZICFACEI-UHFFFAOYSA-N
XLogP2.41
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (CID 79954569) is 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is NC1C2CCC(C2)C1c1nc(CCC(F)(F)F)no1.
What is the InChIKey of 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is DWSJAUZICFACEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)4-3-8-17-11(19-18-8)9-6-1-2-7(5-6)10(9)16/h6-7,9-10H,1-5,16H2.
What are the key properties of 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 275.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 79954569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).