dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride

C22H33BrClF5K2N2O3 — CID 165095028

About dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride

dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride (PubChem CID 165095028) has the molecular formula C22H33BrClF5K2N2O3 and a molecular weight of 662.06 g/mol. Its IUPAC name is dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride.

Molecular Properties

• Compound Name: dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride
• PubChem CID: 165095028
• Molecular Formula: C22H33BrClF5K2N2O3
• Molecular Weight: 662.06 g/mol
• Exact Mass: 660.06
• IUPAC Name: dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride
• SMILES: C.CC(C)N.C[C@H](NCc1ccc(F)cc1)C(F)(F)F.Cl.Fc1ccc(CBr)cc1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C10H11F4N.C7H6BrF.C3H9N.CH2O3.CH4.ClH.2K.H/c1-7(10(12,13)14)15-6-8-2-4-9(11)5-3-8;8-5-6-1-3-7(9)4-2-6;1-3(2)4;2-1-4-3;;;;;/h2-5,7,15H,6H2,1H3;1-4H,5H2;3H,4H2,1-2H3;1,3H;1H4;1H;;;/q;;;;;;2*+1;-1/p-1/t7-;;;;;;;;/m0......../s1
• InChIKey: MGMKNCTWXUVNBI-BDCDBUJESA-M
• XLogP: -0.45
• TPSA: 87.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.06
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride?

The IUPAC name of dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride (CID 165095028) is dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride.

What is the SMILES notation for dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride?

The canonical SMILES for dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride is C.CC(C)N.C[C@H](NCc1ccc(F)cc1)C(F)(F)F.Cl.Fc1ccc(CBr)cc1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride?

The InChIKey is MGMKNCTWXUVNBI-BDCDBUJESA-M. The full InChI is InChI=1S/C10H11F4N.C7H6BrF.C3H9N.CH2O3.CH4.ClH.2K.H/c1-7(10(12,13)14)15-6-8-2-4-9(11)5-3-8;8-5-6-1-3-7(9)4-2-6;1-3(2)4;2-1-4-3;;;;;/h2-5,7,15H,6H2,1H3;1-4H,5H2;3H,4H2,1-2H3;1,3H;1H4;1H;;;/q;;;;;;2*+1;-1/p-1/t7-;;;;;;;;/m0......../s1.

What are the key properties of dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride?

dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride has a molecular weight of 662.06 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1-(bromomethyl)-4-fluorobenzene;hydride;methane;oxido formate;propan-2-amine;(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 165095028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).