(2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine

C13H15F2NO3 — CID 177205533

IUPAC(2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine
SMILESC[C@@H]1CO[C@@H]2COc3cc(OC(F)F)ccc3[C@@H]2N1
InChIInChI=1S/C13H15F2NO3/c1-7-5-17-11-6-18-10-4-8(19-13(14)15)2-3-9(10)12(11)16-7/h2-4,7,11-13,16H,5-6H2,1H3/t7-,11-,12+/m1/s1
InChIKeyXYSDSQHKNUNSLR-HFKOZYHYSA-N
MW271.26 g/mol
LogP2.10
Rot. Bonds2

About (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine

(2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine (PubChem CID 177205533) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine
PubChem CID177205533
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine
SMILESC[C@@H]1CO[C@@H]2COc3cc(OC(F)F)ccc3[C@@H]2N1
InChIInChI=1S/C13H15F2NO3/c1-7-5-17-11-6-18-10-4-8(19-13(14)15)2-3-9(10)12(11)16-7/h2-4,7,11-13,16H,5-6H2,1H3/t7-,11-,12+/m1/s1
InChIKeyXYSDSQHKNUNSLR-HFKOZYHYSA-N
XLogP2.10
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine?
The IUPAC name of (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine (CID 177205533) is (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine.
What is the SMILES notation for (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine?
The canonical SMILES for (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine is C[C@@H]1CO[C@@H]2COc3cc(OC(F)F)ccc3[C@@H]2N1.
What is the InChIKey of (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine?
The InChIKey is XYSDSQHKNUNSLR-HFKOZYHYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-7-5-17-11-6-18-10-4-8(19-13(14)15)2-3-9(10)12(11)16-7/h2-4,7,11-13,16H,5-6H2,1H3/t7-,11-,12+/m1/s1.
What are the key properties of (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine?
(2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine has a molecular weight of 271.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10bS)-8-(difluoromethoxy)-2-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine is sourced from PubChem (CID 177205533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).