(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C7H11F2NO — CID 90234749

IUPAC(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFC1(F)C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C7H11F2NO/c8-7(9)3-5-6(4-7)11-2-1-10-5/h5-6,10H,1-4H2/t5-,6-/m0/s1
InChIKeyJXGBZSGUAKQWCW-WDSKDSINSA-N
MW163.17 g/mol
LogP0.77
Rot. Bonds

About (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 90234749) has the molecular formula C7H11F2NO and a molecular weight of 163.17 g/mol. Its IUPAC name is (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID90234749
Molecular FormulaC7H11F2NO
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFC1(F)C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C7H11F2NO/c8-7(9)3-5-6(4-7)11-2-1-10-5/h5-6,10H,1-4H2/t5-,6-/m0/s1
InChIKeyJXGBZSGUAKQWCW-WDSKDSINSA-N
XLogP0.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 90234749) is (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is FC1(F)C[C@@H]2NCCO[C@H]2C1.
What is the InChIKey of (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is JXGBZSGUAKQWCW-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11F2NO/c8-7(9)3-5-6(4-7)11-2-1-10-5/h5-6,10H,1-4H2/t5-,6-/m0/s1.
What are the key properties of (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 163.17 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 90234749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).