carboxymethyl-dimethyl-(trifluoromethyl)azanium

C5H9F3NO2+ — CID 57051462

IUPACcarboxymethyl-dimethyl-(trifluoromethyl)azanium
SMILESC[N+](C)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-9(2,3-4(10)11)5(6,7)8/h3H2,1-2H3/p+1
InChIKeyJUHSKXRONZFMPH-UHFFFAOYSA-O
MW172.13 g/mol
LogP0.67
Rot. Bonds2

About carboxymethyl-dimethyl-(trifluoromethyl)azanium

carboxymethyl-dimethyl-(trifluoromethyl)azanium (PubChem CID 57051462) has the molecular formula C5H9F3NO2+ and a molecular weight of 172.13 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(trifluoromethyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(trifluoromethyl)azanium
PubChem CID57051462
Molecular FormulaC5H9F3NO2+
Molecular Weight172.13 g/mol
Exact Mass172.06
IUPAC Namecarboxymethyl-dimethyl-(trifluoromethyl)azanium
SMILESC[N+](C)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-9(2,3-4(10)11)5(6,7)8/h3H2,1-2H3/p+1
InChIKeyJUHSKXRONZFMPH-UHFFFAOYSA-O
XLogP0.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 50.67
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-dimethyl-(trifluoromethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Betaine chloride
CID 11545
N,N-Dimethylglycine
CID 673
N,N,N-trimethylglycinium
CID 248
N,N-Dimethylglycine hydrochloride
CID 75605
Betaine monohydrate
CID 24884197
N,N-Diethylglycine
CID 74151
Sodium N,N-dimethylglycinate
CID 3084290
N,N-Dimethyl-d6-glycine hydrochloride
CID 71308968
Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide
CID 83815
Glycine, N,N-dimethyl-, potassium salt (1:1)
CID 87141870
(Carboxymethyl)trimethylammonium bromide
CID 80044
2-(2,2,2-Trifluoro-N-Methylacetamido)Acetic Acid
CID 261948

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(trifluoromethyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(trifluoromethyl)azanium (CID 57051462) is carboxymethyl-dimethyl-(trifluoromethyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(trifluoromethyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(trifluoromethyl)azanium is C[N+](C)(CC(=O)O)C(F)(F)F.
What is the InChIKey of carboxymethyl-dimethyl-(trifluoromethyl)azanium?
The InChIKey is JUHSKXRONZFMPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8F3NO2/c1-9(2,3-4(10)11)5(6,7)8/h3H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(trifluoromethyl)azanium?
carboxymethyl-dimethyl-(trifluoromethyl)azanium has a molecular weight of 172.13 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(trifluoromethyl)azanium is sourced from PubChem (CID 57051462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).