(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C15H20F9NO2 — CID 170368643

IUPAC(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C15H20F9NO2/c1-9(2)26-8-11-4-3-5-25(11)7-10(6-11)27-12(13(16,17)18,14(19,20)21)15(22,23)24/h9-10H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyHNDYJHXUZITJSZ-QWRGUYRKSA-N
MW417.31 g/mol
LogP4.46
Rot. Bonds5

About (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170368643) has the molecular formula C15H20F9NO2 and a molecular weight of 417.31 g/mol. Its IUPAC name is (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170368643
Molecular FormulaC15H20F9NO2
Molecular Weight417.31 g/mol
Exact Mass417.14
IUPAC Name(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C15H20F9NO2/c1-9(2)26-8-11-4-3-5-25(11)7-10(6-11)27-12(13(16,17)18,14(19,20)21)15(22,23)24/h9-10H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyHNDYJHXUZITJSZ-QWRGUYRKSA-N
XLogP4.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine with MolForge

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Related Compounds

(2S,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170424236
2-propan-2-yloxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169289855
[(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169255267
[(2R,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl 2,2,2-trifluoroacetate
CID 170305387
(2R,8S)-2-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 167196327
2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid
CID 170411835
N-methoxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-amine
CID 170601393
(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine
CID 171769711
ethane;(2R,8R)-2-methoxy-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164904163
(2S,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164878427
(2R,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164903949
(6E,8R)-6-(fluoromethylidene)-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 170771550

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170368643) is (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is HNDYJHXUZITJSZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20F9NO2/c1-9(2)26-8-11-4-3-5-25(11)7-10(6-11)27-12(13(16,17)18,14(19,20)21)15(22,23)24/h9-10H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 417.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170368643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).