(4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C8H13F3N2O — CID 130678229

IUPAC(4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESFC(F)(F)CN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C8H13F3N2O/c9-8(10,11)5-13-1-2-14-7-4-12-3-6(7)13/h6-7,12H,1-5H2/t6-,7-/m1/s1
InChIKeyINSBFFDWJDYLCC-RNFRBKRXSA-N
MW210.20 g/mol
LogP0.22
Rot. Bonds1

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

(4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 130678229) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID130678229
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name(4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESFC(F)(F)CN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C8H13F3N2O/c9-8(10,11)5-13-1-2-14-7-4-12-3-6(7)13/h6-7,12H,1-5H2/t6-,7-/m1/s1
InChIKeyINSBFFDWJDYLCC-RNFRBKRXSA-N
XLogP0.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 130678229) is (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is FC(F)(F)CN1CCO[C@@H]2CNC[C@H]21.
What is the InChIKey of (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is INSBFFDWJDYLCC-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13F3N2O/c9-8(10,11)5-13-1-2-14-7-4-12-3-6(7)13/h6-7,12H,1-5H2/t6-,7-/m1/s1.
What are the key properties of (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 210.20 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 130678229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).