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

C8H14ClF3N2O — CID 130758141

IUPAC(4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCl.FC(F)(F)CN1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C8H13F3N2O.ClH/c9-8(10,11)5-13-1-2-14-7-4-12-3-6(7)13;/h6-7,12H,1-5H2;1H/t6-,7+;/m1./s1
InChIKeyNNBWSQKQPYSRKT-HHQFNNIRSA-N
MW246.66 g/mol
LogP0.64
Rot. Bonds1

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

(4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 130758141) has the molecular formula C8H14ClF3N2O and a molecular weight of 246.66 g/mol. Its IUPAC name is (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
PubChem CID130758141
Molecular FormulaC8H14ClF3N2O
Molecular Weight246.66 g/mol
Exact Mass246.07
IUPAC Name(4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCl.FC(F)(F)CN1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C8H13F3N2O.ClH/c9-8(10,11)5-13-1-2-14-7-4-12-3-6(7)13;/h6-7,12H,1-5H2;1H/t6-,7+;/m1./s1
InChIKeyNNBWSQKQPYSRKT-HHQFNNIRSA-N
XLogP0.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (CID 130758141) is (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is Cl.FC(F)(F)CN1CCO[C@H]2CNC[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is NNBWSQKQPYSRKT-HHQFNNIRSA-N. The full InChI is InChI=1S/C8H13F3N2O.ClH/c9-8(10,11)5-13-1-2-14-7-4-12-3-6(7)13;/h6-7,12H,1-5H2;1H/t6-,7+;/m1./s1.
What are the key properties of (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
(4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 246.66 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 130758141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).