2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

C12H17F3N4O2 — CID 79791119

IUPAC2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(C2CN3CCCC3CO2)no1)C(F)(F)F
InChIInChI=1S/C12H17F3N4O2/c1-11(16,12(13,14)15)10-17-9(18-21-10)8-5-19-4-2-3-7(19)6-20-8/h7-8H,2-6,16H2,1H3
InChIKeyBJFGYNQOKIVMHO-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.34
Rot. Bonds2

About 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 79791119) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID79791119
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(C2CN3CCCC3CO2)no1)C(F)(F)F
InChIInChI=1S/C12H17F3N4O2/c1-11(16,12(13,14)15)10-17-9(18-21-10)8-5-19-4-2-3-7(19)6-20-8/h7-8H,2-6,16H2,1H3
InChIKeyBJFGYNQOKIVMHO-UHFFFAOYSA-N
XLogP1.34
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (CID 79791119) is 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is CC(N)(c1nc(C2CN3CCCC3CO2)no1)C(F)(F)F.
What is the InChIKey of 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is BJFGYNQOKIVMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-11(16,12(13,14)15)10-17-9(18-21-10)8-5-19-4-2-3-7(19)6-20-8/h7-8H,2-6,16H2,1H3.
What are the key properties of 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 306.29 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79791119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).