oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine

C9H12F3N3O2 — CID 55065937

IUPACoxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESNC(c1noc(C(F)(F)F)n1)C1CCOCC1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)8-14-7(15-17-8)6(13)5-1-3-16-4-2-5/h5-6H,1-4,13H2
InChIKeyZQHTUOLCOPPOIN-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.51
Rot. Bonds2

About oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine

oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 55065937) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Nameoxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID55065937
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Nameoxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESNC(c1noc(C(F)(F)F)n1)C1CCOCC1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)8-14-7(15-17-8)6(13)5-1-3-16-4-2-5/h5-6H,1-4,13H2
InChIKeyZQHTUOLCOPPOIN-UHFFFAOYSA-N
XLogP1.51
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine (CID 55065937) is oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine is NC(c1noc(C(F)(F)F)n1)C1CCOCC1.
What is the InChIKey of oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is ZQHTUOLCOPPOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c10-9(11,12)8-14-7(15-17-8)6(13)5-1-3-16-4-2-5/h5-6H,1-4,13H2.
What are the key properties of oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 251.21 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 55065937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).