sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane

C35H40Br2ClF6NaO6 — CID 157265250

IUPACsodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane
SMILESC.CCOCCl.CCOCOCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1Br.OCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1Br.[H-].[H][2H].[Na+]
InChIInChI=1S/C17H16BrF3O3.C14H10BrF3O2.C3H7ClO.CH4.Na.H2.H/c1-2-22-11-23-10-12-9-15(7-8-16(12)18)24-14-5-3-13(4-6-14)17(19,20)21;15-13-6-5-12(7-9(13)8-19)20-11-3-1-10(2-4-11)14(16,17)18;1-2-5-3-4;;;;/h3-9H,2,10-11H2,1H3;1-7,19H,8H2;2-3H2,1H3;1H4;;1H;/q;;;;+1;;-1/i;;;;;1+1;
InChIKeyBELGKUQNYAJLRH-VTSBHQKTSA-N
MW889.94 g/mol
LogP9.74
Rot. Bonds12

About sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane

sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane (PubChem CID 157265250) has the molecular formula C35H40Br2ClF6NaO6 and a molecular weight of 889.94 g/mol. Its IUPAC name is sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane.

Molecular Properties

Compound Namesodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane
PubChem CID157265250
Molecular FormulaC35H40Br2ClF6NaO6
Molecular Weight889.94 g/mol
Exact Mass887.07
IUPAC Namesodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane
SMILESC.CCOCCl.CCOCOCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1Br.OCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1Br.[H-].[H][2H].[Na+]
InChIInChI=1S/C17H16BrF3O3.C14H10BrF3O2.C3H7ClO.CH4.Na.H2.H/c1-2-22-11-23-10-12-9-15(7-8-16(12)18)24-14-5-3-13(4-6-14)17(19,20)21;15-13-6-5-12(7-9(13)8-19)20-11-3-1-10(2-4-11)14(16,17)18;1-2-5-3-4;;;;/h3-9H,2,10-11H2,1H3;1-7,19H,8H2;2-3H2,1H3;1H4;;1H;/q;;;;+1;;-1/i;;;;;1+1;
InChIKeyBELGKUQNYAJLRH-VTSBHQKTSA-N
XLogP9.74
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.94
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene
CID 57969165
1-Bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
CID 157061431
4-Bromo-3-(hydroxymethyl)phenol;1-bromo-4-(2-methoxyethoxy)-2-(methoxymethyl)benzene;[2-bromo-5-(2-methoxyethoxy)phenyl]methanol;3-(hydroxymethyl)phenol
CID 157423664
2-Bromo-1-[2-(methoxymethoxy)ethyl]-4-phenoxybenzene;2-(2-bromo-4-phenoxyphenyl)ethanol
CID 157772555
1-Bromo-2-(ethoxymethoxymethyl)-4-(4-methoxyphenoxy)benzene;[2-bromo-5-(4-methoxyphenoxy)phenyl]methanol;deuterium monohydride;methane
CID 157836346
1-Bromo-2-(ethoxymethoxymethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
CID 158233740
1-Bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride
CID 158624927
1-Bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen
CID 158822345
Sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride
CID 158917861
(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-en-1-ol;[(E)-4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl] acetate
CID 159559696
Sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane
CID 159724319
1-Bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
CID 159808761

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane?
The IUPAC name of sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane (CID 157265250) is sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane.
What is the SMILES notation for sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane?
The canonical SMILES for sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane is C.CCOCCl.CCOCOCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1Br.OCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1Br.[H-].[H][2H].[Na+].
What is the InChIKey of sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane?
The InChIKey is BELGKUQNYAJLRH-VTSBHQKTSA-N. The full InChI is InChI=1S/C17H16BrF3O3.C14H10BrF3O2.C3H7ClO.CH4.Na.H2.H/c1-2-22-11-23-10-12-9-15(7-8-16(12)18)24-14-5-3-13(4-6-14)17(19,20)21;15-13-6-5-12(7-9(13)8-19)20-11-3-1-10(2-4-11)14(16,17)18;1-2-5-3-4;;;;/h3-9H,2,10-11H2,1H3;1-7,19H,8H2;2-3H2,1H3;1H4;;1H;/q;;;;+1;;-1/i;;;;;1+1;.
What are the key properties of sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane?
sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane has a molecular weight of 889.94 g/mol, XLogP of 9.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane is sourced from PubChem (CID 157265250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).