dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate

C22H22BrF13K2O7 — CID 160650370

IUPACdipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate
SMILESO=CO[O-].OCCBr.OCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C10H8F6O2.C8H4F6O.C2H5BrO.CH3F.CH2O3.2K.H/c11-9(12,13)6-3-7(10(14,15)16)5-8(4-6)18-2-1-17;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;3-1-2-4;1-2;2-1-4-3;;;/h3-5,17H,1-2H2;1-3,15H;4H,1-2H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyCXYVIEYRJVVRIA-SPWDEMCOSA-M
MW804.49 g/mol
LogP0.04
Rot. Bonds5

About dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate

dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate (PubChem CID 160650370) has the molecular formula C22H22BrF13K2O7 and a molecular weight of 804.49 g/mol. Its IUPAC name is dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate
PubChem CID160650370
Molecular FormulaC22H22BrF13K2O7
Molecular Weight804.49 g/mol
Exact Mass802.97
IUPAC Namedipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate
SMILESO=CO[O-].OCCBr.OCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C10H8F6O2.C8H4F6O.C2H5BrO.CH3F.CH2O3.2K.H/c11-9(12,13)6-3-7(10(14,15)16)5-8(4-6)18-2-1-17;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;3-1-2-4;1-2;2-1-4-3;;;/h3-5,17H,1-2H2;1-3,15H;4H,1-2H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyCXYVIEYRJVVRIA-SPWDEMCOSA-M
XLogP0.04
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.49
LogP ≤ 50.04
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;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate?
The IUPAC name of dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate (CID 160650370) is dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate.
What is the SMILES notation for dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate?
The canonical SMILES for dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate is O=CO[O-].OCCBr.OCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate?
The InChIKey is CXYVIEYRJVVRIA-SPWDEMCOSA-M. The full InChI is InChI=1S/C10H8F6O2.C8H4F6O.C2H5BrO.CH3F.CH2O3.2K.H/c11-9(12,13)6-3-7(10(14,15)16)5-8(4-6)18-2-1-17;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;3-1-2-4;1-2;2-1-4-3;;;/h3-5,17H,1-2H2;1-3,15H;4H,1-2H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate?
dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate has a molecular weight of 804.49 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3,5-bis(trifluoromethyl)phenol;2-[3,5-bis(trifluoromethyl)phenoxy]ethanol;2-bromoethanol;deuterio(fluoro)methane;hydride;oxido formate is sourced from PubChem (CID 160650370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).