N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C9H12F3N3O2 — CID 66236232

IUPACN-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCNC1COCC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H12F3N3O2/c1-13-6-4-16-3-5(6)8-14-7(15-17-8)2-9(10,11)12/h5-6,13H,2-4H2,1H3
InChIKeyIYYYMNUIYKDPNX-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.88
Rot. Bonds3

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

N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 66236232) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound NameN-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID66236232
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCNC1COCC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H12F3N3O2/c1-13-6-4-16-3-5(6)8-14-7(15-17-8)2-9(10,11)12/h5-6,13H,2-4H2,1H3
InChIKeyIYYYMNUIYKDPNX-UHFFFAOYSA-N
XLogP0.88
TPSA60.18 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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 66236232) is N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is CNC1COCC1c1nc(CC(F)(F)F)no1.
What is the InChIKey of N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is IYYYMNUIYKDPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-13-6-4-16-3-5(6)8-14-7(15-17-8)2-9(10,11)12/h5-6,13H,2-4H2,1H3.
What are the key properties of N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 251.21 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 66236232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).