carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide

C8H16BrF2NO2 — CID 172757821

IUPACcarboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide
SMILESCC[N+](CC)(CC(=O)O)C(C)(F)F.[Br-]
InChIInChI=1S/C8H15F2NO2.BrH/c1-4-11(5-2,6-7(12)13)8(3,9)10;/h4-6H2,1-3H3;1H
InChIKeyLGRFBLLZXMRTOH-UHFFFAOYSA-N
MW276.12 g/mol
LogP-1.46
Rot. Bonds5

About carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide

carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide (PubChem CID 172757821) has the molecular formula C8H16BrF2NO2 and a molecular weight of 276.12 g/mol. Its IUPAC name is carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide.

Molecular Properties

Compound Namecarboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide
PubChem CID172757821
Molecular FormulaC8H16BrF2NO2
Molecular Weight276.12 g/mol
Exact Mass275.03
IUPAC Namecarboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide
SMILESCC[N+](CC)(CC(=O)O)C(C)(F)F.[Br-]
InChIInChI=1S/C8H15F2NO2.BrH/c1-4-11(5-2,6-7(12)13)8(3,9)10;/h4-6H2,1-3H3;1H
InChIKeyLGRFBLLZXMRTOH-UHFFFAOYSA-N
XLogP-1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide?
The IUPAC name of carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide (CID 172757821) is carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide.
What is the SMILES notation for carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide?
The canonical SMILES for carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide is CC[N+](CC)(CC(=O)O)C(C)(F)F.[Br-].
What is the InChIKey of carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide?
The InChIKey is LGRFBLLZXMRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2.BrH/c1-4-11(5-2,6-7(12)13)8(3,9)10;/h4-6H2,1-3H3;1H.
What are the key properties of carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide?
carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide has a molecular weight of 276.12 g/mol, XLogP of -1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(1,1-difluoroethyl)-diethylazanium bromide is sourced from PubChem (CID 172757821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).