dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol

C20H24BrF7K2O9 — CID 159395171

IUPACdipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol
SMILESO=CO[O-].OCCBr.OCCOc1ccc(OC(F)(F)F)cc1.Oc1ccc(OC(F)(F)F)cc1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C9H9F3O3.C7H5F3O2.C2H5BrO.CH3F.CH2O3.2K.H/c10-9(11,12)15-8-3-1-7(2-4-8)14-6-5-13;8-7(9,10)12-6-3-1-5(11)2-4-6;3-1-2-4;1-2;2-1-4-3;;;/h1-4,13H,5-6H2;1-4,11H;4H,1-2H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyMKBWBPHUFUWHCO-SPWDEMCOSA-M
MW700.50 g/mol
LogP-2.24
Rot. Bonds7

About dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol

dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol (PubChem CID 159395171) has the molecular formula C20H24BrF7K2O9 and a molecular weight of 700.50 g/mol. Its IUPAC name is dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol.

Molecular Properties

Compound Namedipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol
PubChem CID159395171
Molecular FormulaC20H24BrF7K2O9
Molecular Weight700.50 g/mol
Exact Mass698.98
IUPAC Namedipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol
SMILESO=CO[O-].OCCBr.OCCOc1ccc(OC(F)(F)F)cc1.Oc1ccc(OC(F)(F)F)cc1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C9H9F3O3.C7H5F3O2.C2H5BrO.CH3F.CH2O3.2K.H/c10-9(11,12)15-8-3-1-7(2-4-8)14-6-5-13;8-7(9,10)12-6-3-1-5(11)2-4-6;3-1-2-4;1-2;2-1-4-3;;;/h1-4,13H,5-6H2;1-4,11H;4H,1-2H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyMKBWBPHUFUWHCO-SPWDEMCOSA-M
XLogP-2.24
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.50
LogP ≤ 5-2.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol?
The IUPAC name of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol (CID 159395171) is dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol.
What is the SMILES notation for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol?
The canonical SMILES for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol is O=CO[O-].OCCBr.OCCOc1ccc(OC(F)(F)F)cc1.Oc1ccc(OC(F)(F)F)cc1.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol?
The InChIKey is MKBWBPHUFUWHCO-SPWDEMCOSA-M. The full InChI is InChI=1S/C9H9F3O3.C7H5F3O2.C2H5BrO.CH3F.CH2O3.2K.H/c10-9(11,12)15-8-3-1-7(2-4-8)14-6-5-13;8-7(9,10)12-6-3-1-5(11)2-4-6;3-1-2-4;1-2;2-1-4-3;;;/h1-4,13H,5-6H2;1-4,11H;4H,1-2H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol?
dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol has a molecular weight of 700.50 g/mol, XLogP of -2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol is sourced from PubChem (CID 159395171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).