N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine

C11H19F3N2O2 — CID 79082663

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine
SMILESFC(F)(F)OCCNCC1CN2CCCC2CO1
InChIInChI=1S/C11H19F3N2O2/c12-11(13,14)18-5-3-15-6-10-7-16-4-1-2-9(16)8-17-10/h9-10,15H,1-8H2
InChIKeyQEISVIIKVRNKQG-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.98
Rot. Bonds5

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine (PubChem CID 79082663) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine
PubChem CID79082663
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine
SMILESFC(F)(F)OCCNCC1CN2CCCC2CO1
InChIInChI=1S/C11H19F3N2O2/c12-11(13,14)18-5-3-15-6-10-7-16-4-1-2-9(16)8-17-10/h9-10,15H,1-8H2
InChIKeyQEISVIIKVRNKQG-UHFFFAOYSA-N
XLogP0.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine (CID 79082663) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine is FC(F)(F)OCCNCC1CN2CCCC2CO1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine?
The InChIKey is QEISVIIKVRNKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c12-11(13,14)18-5-3-15-6-10-7-16-4-1-2-9(16)8-17-10/h9-10,15H,1-8H2.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine has a molecular weight of 268.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(trifluoromethoxy)ethanamine is sourced from PubChem (CID 79082663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).