1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one

C17H21F3N2O2 — CID 75380286

IUPAC1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)7-6-16(23)22-11-14-15(12-22)24-9-8-21(14)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
InChIKeyKRCLNIJTEANPJH-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.44
Rot. Bonds4

About 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one

1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 75380286) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one
PubChem CID75380286
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)7-6-16(23)22-11-14-15(12-22)24-9-8-21(14)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
InChIKeyKRCLNIJTEANPJH-UHFFFAOYSA-N
XLogP2.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one (CID 75380286) is 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CC2OCCN(Cc3ccccc3)C2C1.
What is the InChIKey of 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is KRCLNIJTEANPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-17(19,20)7-6-16(23)22-11-14-15(12-22)24-9-8-21(14)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2.
What are the key properties of 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one?
1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 342.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 75380286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).