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

C12H18F3NO2 — CID 113326855

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)C1CN2CCCC2CO1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)5-1-4-10(17)11-7-16-6-2-3-9(16)8-18-11/h9,11H,1-8H2
InChIKeyVGHPKBKDSZPIBE-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.15
Rot. Bonds4

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one (PubChem CID 113326855) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one
PubChem CID113326855
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)C1CN2CCCC2CO1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)5-1-4-10(17)11-7-16-6-2-3-9(16)8-18-11/h9,11H,1-8H2
InChIKeyVGHPKBKDSZPIBE-UHFFFAOYSA-N
XLogP2.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-one
CID 79087739
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 79087743
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 79094029
methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
CID 98041438
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carbohydrazide
CID 86812194
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 79087545
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-methylbutan-1-one
CID 79446491
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 79086673
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 79088013
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102646953
3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea
CID 129378501
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 79826138

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one (CID 113326855) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one is O=C(CCCC(F)(F)F)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one?
The InChIKey is VGHPKBKDSZPIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)5-1-4-10(17)11-7-16-6-2-3-9(16)8-18-11/h9,11H,1-8H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one has a molecular weight of 265.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 113326855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).