lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol

C34H30AlF12LiO5 — CID 159900377

IUPAClithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol
SMILESCCOC(=O)C(Oc1ccccc1C(F)(F)F)c1cccc(C(F)(F)F)c1.OCC(Oc1ccccc1C(F)(F)F)c1cccc(C(F)(F)F)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C18H14F6O3.C16H12F6O2.Al.Li.4H/c1-2-26-16(25)15(11-6-5-7-12(10-11)17(19,20)21)27-14-9-4-3-8-13(14)18(22,23)24;17-15(18,19)11-5-3-4-10(8-11)14(9-23)24-13-7-2-1-6-12(13)16(20,21)22;;;;;;/h3-10,15H,2H2,1H3;1-8,14,23H,9H2;;;;;;/q;;;+1;;;;-1
InChIKeyUUUNVLYEYAATMX-UHFFFAOYSA-N
MW780.51 g/mol
LogP6.18
Rot. Bonds9

About lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol

lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 159900377) has the molecular formula C34H30AlF12LiO5 and a molecular weight of 780.51 g/mol. Its IUPAC name is lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Namelithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID159900377
Molecular FormulaC34H30AlF12LiO5
Molecular Weight780.51 g/mol
Exact Mass780.19
IUPAC Namelithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol
SMILESCCOC(=O)C(Oc1ccccc1C(F)(F)F)c1cccc(C(F)(F)F)c1.OCC(Oc1ccccc1C(F)(F)F)c1cccc(C(F)(F)F)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C18H14F6O3.C16H12F6O2.Al.Li.4H/c1-2-26-16(25)15(11-6-5-7-12(10-11)17(19,20)21)27-14-9-4-3-8-13(14)18(22,23)24;17-15(18,19)11-5-3-4-10(8-11)14(9-23)24-13-7-2-1-6-12(13)16(20,21)22;;;;;;/h3-10,15H,2H2,1H3;1-8,14,23H,9H2;;;;;;/q;;;+1;;;;-1
InChIKeyUUUNVLYEYAATMX-UHFFFAOYSA-N
XLogP6.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.51
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(1,2-dihydroxy-1-phenylethyl)phenoxy]-2-phenylacetate
CID 10834346
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 160891902
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
CID 70376561
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol (CID 159900377) is lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol is CCOC(=O)C(Oc1ccccc1C(F)(F)F)c1cccc(C(F)(F)F)c1.OCC(Oc1ccccc1C(F)(F)F)c1cccc(C(F)(F)F)c1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is UUUNVLYEYAATMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O3.C16H12F6O2.Al.Li.4H/c1-2-26-16(25)15(11-6-5-7-12(10-11)17(19,20)21)27-14-9-4-3-8-13(14)18(22,23)24;17-15(18,19)11-5-3-4-10(8-11)14(9-23)24-13-7-2-1-6-12(13)16(20,21)22;;;;;;/h3-10,15H,2H2,1H3;1-8,14,23H,9H2;;;;;;/q;;;+1;;;;-1.
What are the key properties of lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol?
lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 780.51 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 159900377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).