dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol

C22H28BrF7K2O9 — CID 159891363

IUPACdipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol
SMILESO=CO[O-].OCCCBr.OCCCOc1cccc(OC(F)(F)F)c1.Oc1cccc(OC(F)(F)F)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C10H11F3O3.C7H5F3O2.C3H7BrO.CH3F.CH2O3.2K.H/c11-10(12,13)16-9-4-1-3-8(7-9)15-6-2-5-14;8-7(9,10)12-6-3-1-2-5(11)4-6;4-2-1-3-5;1-2;2-1-4-3;;;/h1,3-4,7,14H,2,5-6H2;1-4,11H;5H,1-3H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyUYVZEOFIHAYYBR-SPWDEMCOSA-M
MW728.55 g/mol
LogP-1.46
Rot. Bonds9

About dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol

dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol (PubChem CID 159891363) has the molecular formula C22H28BrF7K2O9 and a molecular weight of 728.55 g/mol. Its IUPAC name is dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol.

Molecular Properties

Compound Namedipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol
PubChem CID159891363
Molecular FormulaC22H28BrF7K2O9
Molecular Weight728.55 g/mol
Exact Mass727.01
IUPAC Namedipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol
SMILESO=CO[O-].OCCCBr.OCCCOc1cccc(OC(F)(F)F)c1.Oc1cccc(OC(F)(F)F)c1.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C10H11F3O3.C7H5F3O2.C3H7BrO.CH3F.CH2O3.2K.H/c11-10(12,13)16-9-4-1-3-8(7-9)15-6-2-5-14;8-7(9,10)12-6-3-1-2-5(11)4-6;4-2-1-3-5;1-2;2-1-4-3;;;/h1,3-4,7,14H,2,5-6H2;1-4,11H;5H,1-3H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyUYVZEOFIHAYYBR-SPWDEMCOSA-M
XLogP-1.46
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.55
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

ethane;3-(trifluoromethoxy)phenol
CID 143201974
lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate
CID 161094956
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
N-[3-(3-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 142629544
formic acid;3-hexoxyphenol
CID 174800460
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
3-(3-hydroxyphenoxy)propanal
CID 84765037
3-(3-ethylsulfonylpropoxy)phenol
CID 65097968
dipotassium;1-bromo-2-fluoroethane;4-[3-(2-fluoroethoxy)phenyl]pyrimido[1,2-a]benzimidazole;hydride;methane;4-(3-methoxyphenyl)pyrimido[1,2-a]benzimidazole;oxido formate;3-pyrimido[1,2-a]benzimidazol-4-ylphenol;hydrobromide
CID 157063647
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
3-[3-[4-(trifluoromethoxy)phenoxy]phenoxy]phenol
CID 54570273
dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate
CID 158430974

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol?
The IUPAC name of dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol (CID 159891363) is dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol.
What is the SMILES notation for dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol?
The canonical SMILES for dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol is O=CO[O-].OCCCBr.OCCCOc1cccc(OC(F)(F)F)c1.Oc1cccc(OC(F)(F)F)c1.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol?
The InChIKey is UYVZEOFIHAYYBR-SPWDEMCOSA-M. The full InChI is InChI=1S/C10H11F3O3.C7H5F3O2.C3H7BrO.CH3F.CH2O3.2K.H/c11-10(12,13)16-9-4-1-3-8(7-9)15-6-2-5-14;8-7(9,10)12-6-3-1-2-5(11)4-6;4-2-1-3-5;1-2;2-1-4-3;;;/h1,3-4,7,14H,2,5-6H2;1-4,11H;5H,1-3H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol?
dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol has a molecular weight of 728.55 g/mol, XLogP of -1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol is sourced from PubChem (CID 159891363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).