dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate

C21H26BrCl2F7K2O7 — CID 162113778

IUPACdipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate
SMILESC.O=CO[O-].OCCBr.OCCOc1ccc(Cl)c(C(F)(F)F)c1.Oc1ccc(Cl)c(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C9H8ClF3O2.C7H4ClF3O.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c10-8-2-1-6(15-4-3-14)5-7(8)9(11,12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;3-1-2-4;1-2;2-1-4-3;;;;/h1-2,5,14H,3-4H2;1-3,12H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyJQZUPNMJANNQKP-LZQBWTNVSA-M
MW753.43 g/mol
LogP-0.06
Rot. Bonds5

About dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate

dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate (PubChem CID 162113778) has the molecular formula C21H26BrCl2F7K2O7 and a molecular weight of 753.43 g/mol. Its IUPAC name is dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate.

Molecular Properties

Compound Namedipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate
PubChem CID162113778
Molecular FormulaC21H26BrCl2F7K2O7
Molecular Weight753.43 g/mol
Exact Mass750.95
IUPAC Namedipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate
SMILESC.O=CO[O-].OCCBr.OCCOc1ccc(Cl)c(C(F)(F)F)c1.Oc1ccc(Cl)c(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C9H8ClF3O2.C7H4ClF3O.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c10-8-2-1-6(15-4-3-14)5-7(8)9(11,12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;3-1-2-4;1-2;2-1-4-3;;;;/h1-2,5,14H,3-4H2;1-3,12H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyJQZUPNMJANNQKP-LZQBWTNVSA-M
XLogP-0.06
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.43
LogP ≤ 5-0.06
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'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate?
The IUPAC name of dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate (CID 162113778) is dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate.
What is the SMILES notation for dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate?
The canonical SMILES for dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate is C.O=CO[O-].OCCBr.OCCOc1ccc(Cl)c(C(F)(F)F)c1.Oc1ccc(Cl)c(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate?
The InChIKey is JQZUPNMJANNQKP-LZQBWTNVSA-M. The full InChI is InChI=1S/C9H8ClF3O2.C7H4ClF3O.C2H5BrO.CH3F.CH2O3.CH4.2K.H/c10-8-2-1-6(15-4-3-14)5-7(8)9(11,12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;3-1-2-4;1-2;2-1-4-3;;;;/h1-2,5,14H,3-4H2;1-3,12H;4H,1-2H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;.
What are the key properties of dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate?
dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate has a molecular weight of 753.43 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromoethanol;4-chloro-3-(trifluoromethyl)phenol;2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanol;deuterio(fluoro)methane;hydride;methane;oxido formate is sourced from PubChem (CID 162113778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).