1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol

C13H18F9NO2 — CID 169255720

IUPAC1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol
SMILESCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OCC12CCCN1CCC2
InChIInChI=1S/C8H15NO.C5H3F9O/c10-7-8-3-1-5-9(8)6-2-4-8;1-15-2(3(6,7)8,4(9,10)11)5(12,13)14/h10H,1-7H2;1H3
InChIKeyLVVZKPHDJQDYKW-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.67
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol

1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol (PubChem CID 169255720) has the molecular formula C13H18F9NO2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol
PubChem CID169255720
Molecular FormulaC13H18F9NO2
Molecular Weight391.27 g/mol
Exact Mass391.12
IUPAC Name1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol
SMILESCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OCC12CCCN1CCC2
InChIInChI=1S/C8H15NO.C5H3F9O/c10-7-8-3-1-5-9(8)6-2-4-8;1-15-2(3(6,7)8,4(9,10)11)5(12,13)14/h10H,1-7H2;1H3
InChIKeyLVVZKPHDJQDYKW-UHFFFAOYSA-N
XLogP3.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

((2R,7aS)-2-Fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 118109097
((2S,7AR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 118109098
[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 118109100
((2S,7AS)-2-Fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 118109101
(2,2-Difluoro-hexahydro-1H-pyrrolizin-7a-yl)methanol
CID 118109123
(2-Fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 118121031
(2-Fluoro-2-methyltetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 137419734
((2R,7aR)-2-Fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 146014107
((2R)-2-Fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 154644291
(2-Fluoro-6-methyltetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 155487150
[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 155487247
[2-(Trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156117244

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol (CID 169255720) is 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol is COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.OCC12CCCN1CCC2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol?
The InChIKey is LVVZKPHDJQDYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C5H3F9O/c10-7-8-3-1-5-9(8)6-2-4-8;1-15-2(3(6,7)8,4(9,10)11)5(12,13)14/h10H,1-7H2;1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol?
1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol has a molecular weight of 391.27 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol is sourced from PubChem (CID 169255720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).