2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride

C14H31BrCl3FN3O3P+2 — CID 160971298

IUPAC2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride
SMILESC.CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr.O=P(Cl)(Cl)Cl.[2H]CF
InChIInChI=1S/C10H21N3.C2H3BrO2.CH3F.CH4.Cl3OP/c1-11(2)7-10(8-12(3)4)9-13(5)6;3-1-2(4)5;1-2;;1-5(2,3)4/h7-9H,1-6H3;1H2,(H,4,5);1H3;1H4;/q+2;;;;/i;;1D;;
InChIKeySYHCILIWWPCYPF-JCJDDGPNSA-N
MW526.66 g/mol
LogP4.62
Rot. Bonds4

About 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride

2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride (PubChem CID 160971298) has the molecular formula C14H31BrCl3FN3O3P+2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride.

Molecular Properties

Compound Name2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride
PubChem CID160971298
Molecular FormulaC14H31BrCl3FN3O3P+2
Molecular Weight526.66 g/mol
Exact Mass524.04
IUPAC Name2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride
SMILESC.CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr.O=P(Cl)(Cl)Cl.[2H]CF
InChIInChI=1S/C10H21N3.C2H3BrO2.CH3F.CH4.Cl3OP/c1-11(2)7-10(8-12(3)4)9-13(5)6;3-1-2(4)5;1-2;;1-5(2,3)4/h7-9H,1-6H3;1H2,(H,4,5);1H3;1H4;/q+2;;;;/i;;1D;;
InChIKeySYHCILIWWPCYPF-JCJDDGPNSA-N
XLogP4.62
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride?
The IUPAC name of 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride (CID 160971298) is 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride.
What is the SMILES notation for 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride?
The canonical SMILES for 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride is C.CN(C)C=C(C=[N+](C)C)C=[N+](C)C.O=C(O)CBr.O=P(Cl)(Cl)Cl.[2H]CF.
What is the InChIKey of 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride?
The InChIKey is SYHCILIWWPCYPF-JCJDDGPNSA-N. The full InChI is InChI=1S/C10H21N3.C2H3BrO2.CH3F.CH4.Cl3OP/c1-11(2)7-10(8-12(3)4)9-13(5)6;3-1-2(4)5;1-2;;1-5(2,3)4/h7-9H,1-6H3;1H2,(H,4,5);1H3;1H4;/q+2;;;;/i;;1D;;.
What are the key properties of 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride?
2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride has a molecular weight of 526.66 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetic acid;deuterio(fluoro)methane;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane;phosphoryl trichloride is sourced from PubChem (CID 160971298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).