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

C12H21F3N2O2 — CID 79081962

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCC1CN2CCCC2CO1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)9-18-5-3-16-6-11-7-17-4-1-2-10(17)8-19-11/h10-11,16H,1-9H2
InChIKeyBSVLKVTZEIBPED-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.02
Rot. Bonds6

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

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 79081962) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 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-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID79081962
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCC1CN2CCCC2CO1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)9-18-5-3-16-6-11-7-17-4-1-2-10(17)8-19-11/h10-11,16H,1-9H2
InChIKeyBSVLKVTZEIBPED-UHFFFAOYSA-N
XLogP1.02
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 79081962) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCC1CN2CCCC2CO1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is BSVLKVTZEIBPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c13-12(14,15)9-18-5-3-16-6-11-7-17-4-1-2-10(17)8-19-11/h10-11,16H,1-9H2.
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-(2,2,2-trifluoroethoxy)ethanamine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 282.31 g/mol, XLogP of 1.02, 6 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-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 79081962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).