dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate

C22H22BrF9K2O5 — CID 162249183

IUPACdipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate
SMILESC=CCBr.C=CCOc1cc(C(F)(F)F)ccc1F.O=CO[O-].Oc1cc(C(F)(F)F)ccc1F.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C10H8F4O.C7H4F4O.C3H5Br.CH3F.CH2O3.2K.H/c1-2-5-15-9-6-7(10(12,13)14)3-4-8(9)11;8-5-2-1-4(3-6(5)12)7(9,10)11;1-2-3-4;1-2;2-1-4-3;;;/h2-4,6H,1,5H2;1-3,12H;2H,1,3H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeySYOXYCSAZFVFKJ-SPWDEMCOSA-M
MW696.50 g/mol
LogP0.67
Rot. Bonds5

About dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate

dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate (PubChem CID 162249183) has the molecular formula C22H22BrF9K2O5 and a molecular weight of 696.50 g/mol. Its IUPAC name is dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate
PubChem CID162249183
Molecular FormulaC22H22BrF9K2O5
Molecular Weight696.50 g/mol
Exact Mass694.98
IUPAC Namedipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate
SMILESC=CCBr.C=CCOc1cc(C(F)(F)F)ccc1F.O=CO[O-].Oc1cc(C(F)(F)F)ccc1F.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C10H8F4O.C7H4F4O.C3H5Br.CH3F.CH2O3.2K.H/c1-2-5-15-9-6-7(10(12,13)14)3-4-8(9)11;8-5-2-1-4(3-6(5)12)7(9,10)11;1-2-3-4;1-2;2-1-4-3;;;/h2-4,6H,1,5H2;1-3,12H;2H,1,3H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeySYOXYCSAZFVFKJ-SPWDEMCOSA-M
XLogP0.67
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.50
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate 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;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate?
The IUPAC name of dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate (CID 162249183) is dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate.
What is the SMILES notation for dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate?
The canonical SMILES for dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate is C=CCBr.C=CCOc1cc(C(F)(F)F)ccc1F.O=CO[O-].Oc1cc(C(F)(F)F)ccc1F.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate?
The InChIKey is SYOXYCSAZFVFKJ-SPWDEMCOSA-M. The full InChI is InChI=1S/C10H8F4O.C7H4F4O.C3H5Br.CH3F.CH2O3.2K.H/c1-2-5-15-9-6-7(10(12,13)14)3-4-8(9)11;8-5-2-1-4(3-6(5)12)7(9,10)11;1-2-3-4;1-2;2-1-4-3;;;/h2-4,6H,1,5H2;1-3,12H;2H,1,3H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate?
dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate has a molecular weight of 696.50 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-bromoprop-1-ene;deuterio(fluoro)methane;1-fluoro-2-prop-2-enoxy-4-(trifluoromethyl)benzene;2-fluoro-5-(trifluoromethyl)phenol;hydride;oxido formate is sourced from PubChem (CID 162249183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).