(3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole

C11H10F3N3O — CID 86626599

IUPAC(3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
SMILESFC(F)(F)c1ccc(C2=NO[C@H]3CNC[C@@H]23)cn1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)9-2-1-6(3-16-9)10-7-4-15-5-8(7)18-17-10/h1-3,7-8,15H,4-5H2/t7-,8+/m1/s1
InChIKeyMBAZBGFVSIJENH-SFYZADRCSA-N
MW257.22 g/mol
LogP1.42
Rot. Bonds1

About (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole

(3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole (PubChem CID 86626599) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
PubChem CID86626599
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name(3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole
SMILESFC(F)(F)c1ccc(C2=NO[C@H]3CNC[C@@H]23)cn1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)9-2-1-6(3-16-9)10-7-4-15-5-8(7)18-17-10/h1-3,7-8,15H,4-5H2/t7-,8+/m1/s1
InChIKeyMBAZBGFVSIJENH-SFYZADRCSA-N
XLogP1.42
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole (CID 86626599) is (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole is FC(F)(F)c1ccc(C2=NO[C@H]3CNC[C@@H]23)cn1.
What is the InChIKey of (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole?
The InChIKey is MBAZBGFVSIJENH-SFYZADRCSA-N. The full InChI is InChI=1S/C11H10F3N3O/c12-11(13,14)9-2-1-6(3-16-9)10-7-4-15-5-8(7)18-17-10/h1-3,7-8,15H,4-5H2/t7-,8+/m1/s1.
What are the key properties of (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole?
(3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole has a molecular weight of 257.22 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 86626599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).