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

C20H24BrF7K2O7 — CID 157209784

IUPACdipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol
SMILESO=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.CH2O3.2K.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;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyLNBQQORKPQRDSN-SPWDEMCOSA-M
MW668.50 g/mol
LogP-2.00
Rot. Bonds5

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

dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol (PubChem CID 157209784) has the molecular formula C20H24BrF7K2O7 and a molecular weight of 668.50 g/mol. Its IUPAC name is dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol.

Molecular Properties

Compound Namedipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol
PubChem CID157209784
Molecular FormulaC20H24BrF7K2O7
Molecular Weight668.50 g/mol
Exact Mass666.99
IUPAC Namedipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol
SMILESO=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.CH2O3.2K.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;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyLNBQQORKPQRDSN-SPWDEMCOSA-M
XLogP-2.00
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.50
LogP ≤ 5-2.00
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;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;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol?
The IUPAC name of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol (CID 157209784) is dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol.
What is the SMILES notation for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol?
The canonical SMILES for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol is 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;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol?
The InChIKey is LNBQQORKPQRDSN-SPWDEMCOSA-M. The full InChI is InChI=1S/C9H9F3O2.C7H5F3O.C2H5BrO.CH3F.CH2O3.2K.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;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol?
dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol has a molecular weight of 668.50 g/mol, XLogP of -2.00, 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;oxido formate;3-(trifluoromethyl)phenol;2-[3-(trifluoromethyl)phenoxy]ethanol is sourced from PubChem (CID 157209784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).