carboxymethyl-(1,1-difluoroethyl)-diethylazanium

C8H16F2NO2+ — CID 172757822

IUPACcarboxymethyl-(1,1-difluoroethyl)-diethylazanium
SMILESCC[N+](CC)(CC(=O)O)C(C)(F)F
InChIInChI=1S/C8H15F2NO2/c1-4-11(5-2,6-7(12)13)8(3,9)10/h4-6H2,1-3H3/p+1
InChIKeyRSHDDXSKNFMIMM-UHFFFAOYSA-O
MW196.22 g/mol
LogP1.54
Rot. Bonds5

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

carboxymethyl-(1,1-difluoroethyl)-diethylazanium (PubChem CID 172757822) has the molecular formula C8H16F2NO2+ and a molecular weight of 196.22 g/mol. Its IUPAC name is carboxymethyl-(1,1-difluoroethyl)-diethylazanium.

Molecular Properties

Compound Namecarboxymethyl-(1,1-difluoroethyl)-diethylazanium
PubChem CID172757822
Molecular FormulaC8H16F2NO2+
Molecular Weight196.22 g/mol
Exact Mass196.11
IUPAC Namecarboxymethyl-(1,1-difluoroethyl)-diethylazanium
SMILESCC[N+](CC)(CC(=O)O)C(C)(F)F
InChIInChI=1S/C8H15F2NO2/c1-4-11(5-2,6-7(12)13)8(3,9)10/h4-6H2,1-3H3/p+1
InChIKeyRSHDDXSKNFMIMM-UHFFFAOYSA-O
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.54
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 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?
The IUPAC name of carboxymethyl-(1,1-difluoroethyl)-diethylazanium (CID 172757822) is carboxymethyl-(1,1-difluoroethyl)-diethylazanium.
What is the SMILES notation for carboxymethyl-(1,1-difluoroethyl)-diethylazanium?
The canonical SMILES for carboxymethyl-(1,1-difluoroethyl)-diethylazanium is CC[N+](CC)(CC(=O)O)C(C)(F)F.
What is the InChIKey of carboxymethyl-(1,1-difluoroethyl)-diethylazanium?
The InChIKey is RSHDDXSKNFMIMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15F2NO2/c1-4-11(5-2,6-7(12)13)8(3,9)10/h4-6H2,1-3H3/p+1.
What are the key properties of carboxymethyl-(1,1-difluoroethyl)-diethylazanium?
carboxymethyl-(1,1-difluoroethyl)-diethylazanium has a molecular weight of 196.22 g/mol, XLogP of 1.54, 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 is sourced from PubChem (CID 172757822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).