[(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol

C12H15F9NO2+ — CID 169255266

IUPAC[(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol
SMILESOCC12CCC[NH+]1C[C@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C12H14F9NO2/c13-10(14,15)9(11(16,17)18,12(19,20)21)24-7-4-8(6-23)2-1-3-22(8)5-7/h7,23H,1-6H2/p+1/t7-,8?/m1/s1
InChIKeyPCYVIYCFFLSKLC-GVHYBUMESA-O
MW376.24 g/mol
LogP1.61
Rot. Bonds3

About [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol

[(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol (PubChem CID 169255266) has the molecular formula C12H15F9NO2+ and a molecular weight of 376.24 g/mol. Its IUPAC name is [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol.

Molecular Properties

Compound Name[(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol
PubChem CID169255266
Molecular FormulaC12H15F9NO2+
Molecular Weight376.24 g/mol
Exact Mass376.10
IUPAC Name[(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol
SMILESOCC12CCC[NH+]1C[C@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C12H14F9NO2/c13-10(14,15)9(11(16,17)18,12(19,20)21)24-7-4-8(6-23)2-1-3-22(8)5-7/h7,23H,1-6H2/p+1/t7-,8?/m1/s1
InChIKeyPCYVIYCFFLSKLC-GVHYBUMESA-O
XLogP1.61
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol?
The IUPAC name of [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol (CID 169255266) is [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol.
What is the SMILES notation for [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol?
The canonical SMILES for [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol is OCC12CCC[NH+]1C[C@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol?
The InChIKey is PCYVIYCFFLSKLC-GVHYBUMESA-O. The full InChI is InChI=1S/C12H14F9NO2/c13-10(14,15)9(11(16,17)18,12(19,20)21)24-7-4-8(6-23)2-1-3-22(8)5-7/h7,23H,1-6H2/p+1/t7-,8?/m1/s1.
What are the key properties of [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol?
[(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol has a molecular weight of 376.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol is sourced from PubChem (CID 169255266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).