4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C9H12F3N3O2 — CID 79953543

IUPAC4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1COCC1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)2-1-7-14-8(17-15-7)5-3-16-4-6(5)13/h5-6H,1-4,13H2
InChIKeyKYGQYVQBPNEMCF-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.01
Rot. Bonds3

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

4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 79953543) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID79953543
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1COCC1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)2-1-7-14-8(17-15-7)5-3-16-4-6(5)13/h5-6H,1-4,13H2
InChIKeyKYGQYVQBPNEMCF-UHFFFAOYSA-N
XLogP1.01
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 79953543) is 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is NC1COCC1c1nc(CCC(F)(F)F)no1.
What is the InChIKey of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is KYGQYVQBPNEMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c10-9(11,12)2-1-7-14-8(17-15-7)5-3-16-4-6(5)13/h5-6H,1-4,13H2.
What are the key properties of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 251.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 79953543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).