(6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine

C16H28F3NO2 — CID 170420783

IUPAC(6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine
SMILESCC(C)OC[C@@]12CCCN1C[C@H](OC(C)(C)C(F)(F)F)CC2
InChIInChI=1S/C16H28F3NO2/c1-12(2)21-11-15-7-5-9-20(15)10-13(6-8-15)22-14(3,4)16(17,18)19/h12-13H,5-11H2,1-4H3/t13-,15+/m1/s1
InChIKeyASZCZMJQMCBTTK-HIFRSBDPSA-N
MW323.40 g/mol
LogP3.77
Rot. Bonds5

About (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine

(6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine (PubChem CID 170420783) has the molecular formula C16H28F3NO2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine.

Molecular Properties

Compound Name(6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine
PubChem CID170420783
Molecular FormulaC16H28F3NO2
Molecular Weight323.40 g/mol
Exact Mass323.21
IUPAC Name(6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine
SMILESCC(C)OC[C@@]12CCCN1C[C@H](OC(C)(C)C(F)(F)F)CC2
InChIInChI=1S/C16H28F3NO2/c1-12(2)21-11-15-7-5-9-20(15)10-13(6-8-15)22-14(3,4)16(17,18)19/h12-13H,5-11H2,1-4H3/t13-,15+/m1/s1
InChIKeyASZCZMJQMCBTTK-HIFRSBDPSA-N
XLogP3.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine?
The IUPAC name of (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine (CID 170420783) is (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine.
What is the SMILES notation for (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine?
The canonical SMILES for (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine is CC(C)OC[C@@]12CCCN1C[C@H](OC(C)(C)C(F)(F)F)CC2.
What is the InChIKey of (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine?
The InChIKey is ASZCZMJQMCBTTK-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H28F3NO2/c1-12(2)21-11-15-7-5-9-20(15)10-13(6-8-15)22-14(3,4)16(17,18)19/h12-13H,5-11H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine?
(6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine has a molecular weight of 323.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-8a-(propan-2-yloxymethyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-2,3,5,6,7,8-hexahydro-1H-indolizine is sourced from PubChem (CID 170420783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).