2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C8H13F2NO — CID 122236932

IUPAC2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESFC1(F)CNC2CCCCC2O1
InChIInChI=1S/C8H13F2NO/c9-8(10)5-11-6-3-1-2-4-7(6)12-8/h6-7,11H,1-5H2
InChIKeyZEHMGTRNJUXYHJ-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.51
Rot. Bonds

About 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 122236932) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID122236932
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESFC1(F)CNC2CCCCC2O1
InChIInChI=1S/C8H13F2NO/c9-8(10)5-11-6-3-1-2-4-7(6)12-8/h6-7,11H,1-5H2
InChIKeyZEHMGTRNJUXYHJ-UHFFFAOYSA-N
XLogP1.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 122236932) is 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is FC1(F)CNC2CCCCC2O1.
What is the InChIKey of 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is ZEHMGTRNJUXYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c9-8(10)5-11-6-3-1-2-4-7(6)12-8/h6-7,11H,1-5H2.
What are the key properties of 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 177.19 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 122236932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).