carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide

C8H17BrClF2NO2Sc — CID 175693980

IUPACcarboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide
SMILESBr.CC[N+](CC)(CC(=O)O)C(C)(F)F.[Cl-].[Sc]
InChIInChI=1S/C8H15F2NO2.BrH.ClH.Sc/c1-4-11(5-2,6-7(12)13)8(3,9)10;;;/h4-6H2,1-3H3;2*1H;
InChIKeyRCQQEBLPNRAABX-UHFFFAOYSA-N
MW357.54 g/mol
LogP-0.88
Rot. Bonds5

About carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide

carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide (PubChem CID 175693980) has the molecular formula C8H17BrClF2NO2Sc and a molecular weight of 357.54 g/mol. Its IUPAC name is carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide.

Molecular Properties

Compound Namecarboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide
PubChem CID175693980
Molecular FormulaC8H17BrClF2NO2Sc
Molecular Weight357.54 g/mol
Exact Mass355.97
IUPAC Namecarboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide
SMILESBr.CC[N+](CC)(CC(=O)O)C(C)(F)F.[Cl-].[Sc]
InChIInChI=1S/C8H15F2NO2.BrH.ClH.Sc/c1-4-11(5-2,6-7(12)13)8(3,9)10;;;/h4-6H2,1-3H3;2*1H;
InChIKeyRCQQEBLPNRAABX-UHFFFAOYSA-N
XLogP-0.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 5-0.88
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'}

Analyze carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide 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 carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide?
The IUPAC name of carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide (CID 175693980) is carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide.
What is the SMILES notation for carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide?
The canonical SMILES for carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide is Br.CC[N+](CC)(CC(=O)O)C(C)(F)F.[Cl-].[Sc].
What is the InChIKey of carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide?
The InChIKey is RCQQEBLPNRAABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2.BrH.ClH.Sc/c1-4-11(5-2,6-7(12)13)8(3,9)10;;;/h4-6H2,1-3H3;2*1H;.
What are the key properties of carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide?
carboxymethyl-(1,1-difluoroethyl)-diethylazanium;scandium;chloride;hydrobromide has a molecular weight of 357.54 g/mol, XLogP of -0.88, 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;scandium;chloride;hydrobromide is sourced from PubChem (CID 175693980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).