dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol

C21H28BrF7K2O7 — CID 158567003

IUPACdipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol
SMILESC.O=CO[O-].OCCBr.OCCOc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C9H9F3O2.C7H5F3O.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13;8-7(9,10)5-2-1-3-6(11)4-5;3-1-2-4;1-2;2-1-4-3;;;;/h1-3,6,13H,4-5H2;1-4,11H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyZEHGXEIQOYDVQR-LZQBWTNVSA-M
MW684.54 g/mol
LogP-1.36
Rot. Bonds5

About dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol

dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol (PubChem CID 158567003) has the molecular formula C21H28BrF7K2O7 and a molecular weight of 684.54 g/mol. Its IUPAC name is dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol.

Molecular Properties

Compound Namedipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol
PubChem CID158567003
Molecular FormulaC21H28BrF7K2O7
Molecular Weight684.54 g/mol
Exact Mass683.02
IUPAC Namedipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol
SMILESC.O=CO[O-].OCCBr.OCCOc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C9H9F3O2.C7H5F3O.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13;8-7(9,10)5-2-1-3-6(11)4-5;3-1-2-4;1-2;2-1-4-3;;;;/h1-3,6,13H,4-5H2;1-4,11H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyZEHGXEIQOYDVQR-LZQBWTNVSA-M
XLogP-1.36
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.54
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol?
The IUPAC name of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol (CID 158567003) is dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol.
What is the SMILES notation for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol?
The canonical SMILES for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol is C.O=CO[O-].OCCBr.OCCOc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol?
The InChIKey is ZEHGXEIQOYDVQR-LZQBWTNVSA-M. The full InChI is InChI=1S/C9H9F3O2.C7H5F3O.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13;8-7(9,10)5-2-1-3-6(11)4-5;3-1-2-4;1-2;2-1-4-3;;;;/h1-3,6,13H,4-5H2;1-4,11H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;.
What are the key properties of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol?
dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol has a molecular weight of 684.54 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol is sourced from PubChem (CID 158567003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).