propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol

C12H23F3NO2+ — CID 169255572

IUPACpropane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol
SMILESCCC.OC[C@]12CCC[NH+]1C[C@H](OC(F)(F)F)C2
InChIInChI=1S/C9H14F3NO2.C3H8/c10-9(11,12)15-7-4-8(6-14)2-1-3-13(8)5-7;1-3-2/h7,14H,1-6H2;3H2,1-2H3/p+1/t7-,8-;/m1./s1
InChIKeyMQTYWQLCAGIBBI-SCLLHFNJSA-O
MW270.31 g/mol
LogP1.12
Rot. Bonds2

About propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol

propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol (PubChem CID 169255572) has the molecular formula C12H23F3NO2+ and a molecular weight of 270.31 g/mol. Its IUPAC name is propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol.

Molecular Properties

Compound Namepropane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol
PubChem CID169255572
Molecular FormulaC12H23F3NO2+
Molecular Weight270.31 g/mol
Exact Mass270.17
IUPAC Namepropane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol
SMILESCCC.OC[C@]12CCC[NH+]1C[C@H](OC(F)(F)F)C2
InChIInChI=1S/C9H14F3NO2.C3H8/c10-9(11,12)15-7-4-8(6-14)2-1-3-13(8)5-7;1-3-2/h7,14H,1-6H2;3H2,1-2H3/p+1/t7-,8-;/m1./s1
InChIKeyMQTYWQLCAGIBBI-SCLLHFNJSA-O
XLogP1.12
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol?
The IUPAC name of propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol (CID 169255572) is propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol.
What is the SMILES notation for propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol?
The canonical SMILES for propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol is CCC.OC[C@]12CCC[NH+]1C[C@H](OC(F)(F)F)C2.
What is the InChIKey of propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol?
The InChIKey is MQTYWQLCAGIBBI-SCLLHFNJSA-O. The full InChI is InChI=1S/C9H14F3NO2.C3H8/c10-9(11,12)15-7-4-8(6-14)2-1-3-13(8)5-7;1-3-2/h7,14H,1-6H2;3H2,1-2H3/p+1/t7-,8-;/m1./s1.
What are the key properties of propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol?
propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol has a molecular weight of 270.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;[(2R,8R)-2-(trifluoromethoxy)-2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-yl]methanol is sourced from PubChem (CID 169255572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).