dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate

C19H28BrCl2FK2O7 — CID 160732573

IUPACdipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate
SMILESC.O=CO[O-].OCCBr.OCCOc1cccc(Cl)c1.Oc1cccc(Cl)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C8H9ClO2.C6H5ClO.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c9-7-2-1-3-8(6-7)11-5-4-10;7-5-2-1-3-6(8)4-5;3-1-2-4;1-2;2-1-4-3;;;;/h1-3,6,10H,4-5H2;1-4,8H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyKETYWNRLDAEIAJ-LZQBWTNVSA-M
MW617.44 g/mol
LogP-2.09
Rot. Bonds5

About dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate

dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate (PubChem CID 160732573) has the molecular formula C19H28BrCl2FK2O7 and a molecular weight of 617.44 g/mol. Its IUPAC name is dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate.

Molecular Properties

Compound Namedipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate
PubChem CID160732573
Molecular FormulaC19H28BrCl2FK2O7
Molecular Weight617.44 g/mol
Exact Mass614.97
IUPAC Namedipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate
SMILESC.O=CO[O-].OCCBr.OCCOc1cccc(Cl)c1.Oc1cccc(Cl)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C8H9ClO2.C6H5ClO.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c9-7-2-1-3-8(6-7)11-5-4-10;7-5-2-1-3-6(8)4-5;3-1-2-4;1-2;2-1-4-3;;;;/h1-3,6,10H,4-5H2;1-4,8H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyKETYWNRLDAEIAJ-LZQBWTNVSA-M
XLogP-2.09
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.44
LogP ≤ 5-2.09
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;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate with MolForge

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Related Compounds

Dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol
CID 159395171
Dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;methane;oxido formate;4-(trifluoromethoxy)phenol;2-[4-(trifluoromethoxy)phenoxy]ethanol
CID 160361135
Dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;oxido formate
CID 161523442
Dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate
CID 162113778
(5E)-1-(3-chlorophenoxy)-8-(4-fluorophenoxy)octa-3,5-diene-2,7-diol
CID 173456326
(3E)-5-(3-chlorophenoxy)-1-(4-fluorophenoxy)octa-3,7-diene-2,6-diol
CID 173456327
4-Chlorophenol;2-(4-chlorophenoxy)ethyl formate
CID 88673845
1-(3-Bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane
CID 159670397
Dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;oxido formate
CID 161054810
Dipotassium;bromomethylcyclopropane;2-chlorobenzene-1,4-diol;3-chloro-4-(cyclopropylmethoxy)phenol;deuterio(fluoro)methane;hydride;oxido formate
CID 161600151
1-(2-Bromoethoxy)-3-chlorobenzene;3-chlorophenol;1,2-dibromoethane
CID 161740769

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate?
The IUPAC name of dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate (CID 160732573) is dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate.
What is the SMILES notation for dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate?
The canonical SMILES for dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate is C.O=CO[O-].OCCBr.OCCOc1cccc(Cl)c1.Oc1cccc(Cl)c1.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate?
The InChIKey is KETYWNRLDAEIAJ-LZQBWTNVSA-M. The full InChI is InChI=1S/C8H9ClO2.C6H5ClO.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c9-7-2-1-3-8(6-7)11-5-4-10;7-5-2-1-3-6(8)4-5;3-1-2-4;1-2;2-1-4-3;;;;/h1-3,6,10H,4-5H2;1-4,8H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;.
What are the key properties of dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate?
dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate has a molecular weight of 617.44 g/mol, XLogP of -2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromoethanol;3-chlorophenol;2-(3-chlorophenoxy)ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate is sourced from PubChem (CID 160732573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).