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

C9H15F2NO — CID 131038084

IUPAC(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFC(F)CN1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C9H15F2NO/c10-9(11)6-12-4-5-13-8-3-1-2-7(8)12/h7-9H,1-6H2/t7-,8+/m1/s1
InChIKeyRNGBLHWUGNRZLR-SFYZADRCSA-N
MW191.22 g/mol
LogP1.50
Rot. Bonds2

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

(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 131038084) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID131038084
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFC(F)CN1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C9H15F2NO/c10-9(11)6-12-4-5-13-8-3-1-2-7(8)12/h7-9H,1-6H2/t7-,8+/m1/s1
InChIKeyRNGBLHWUGNRZLR-SFYZADRCSA-N
XLogP1.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-5,5-Difluorooctahydrocyclopenta[b][1,4]oxazine hydrochloride
CID 86724510
(4aS,7aR)-5,5-difluoro-3,4,4a,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 86724511
(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 90234749
rel-(4aR,7aR)-6,6-Difluorooctahydrocyclopenta[b][1,4]oxazine
CID 90234750
6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 90234751
(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride
CID 90235876
(4aR,7aR)-rel-6,6-Difluorooctahydrocyclopenta[b][1,4]oxazine hydrochloride
CID 90235877
6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride
CID 90235878
(4aR,7aS)-5,5-difluoro-3,4,4a,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride
CID 90236111
(4aR,7aS)-5,5-difluoro-3,4,4a,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 90236112
5,5-difluoro-3,4,4a,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride
CID 90236113
5,5-difluoro-3,4,4a,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 90236114

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 131038084) is (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is FC(F)CN1CCO[C@H]2CCC[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is RNGBLHWUGNRZLR-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15F2NO/c10-9(11)6-12-4-5-13-8-3-1-2-7(8)12/h7-9H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 191.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 131038084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).