2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid

C9H14F3NO5 — CID 55244989

IUPAC2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
SMILESO=C(O)CN(CCCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO5/c10-9(11,12)6-18-3-1-2-13(4-7(14)15)5-8(16)17/h1-6H2,(H,14,15)(H,16,17)
InChIKeyIZYWDJSSGUHZPI-UHFFFAOYSA-N
MW273.21 g/mol
LogP0.43
Rot. Bonds9

About 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid

2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid (PubChem CID 55244989) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
PubChem CID55244989
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Name2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
SMILESO=C(O)CN(CCCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO5/c10-9(11,12)6-18-3-1-2-13(4-7(14)15)5-8(16)17/h1-6H2,(H,14,15)(H,16,17)
InChIKeyIZYWDJSSGUHZPI-UHFFFAOYSA-N
XLogP0.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid 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

Oxybis(trimethylenenitrilo)tetraacetic acid
CID 23422394
(4-Morpholinyl)acetic acid trifluoroacetic acid salt
CID 69732510
2-[2-Methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid
CID 87845500
Carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium
CID 130266543
Carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266652
Carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azanium
CID 130266725
3-Carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium
CID 130266802
2-[3-Carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate
CID 140799661
2-[Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate
CID 140799737
2-[Dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azaniumyl]acetate
CID 141668265
2-[Methyl(propyl)amino]acetic acid;1-(trifluoromethoxy)butane
CID 172334528
2-[Methyl(oxolan-3-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 175223198

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid (CID 55244989) is 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid is O=C(O)CN(CCCOCC(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The InChIKey is IZYWDJSSGUHZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5/c10-9(11,12)6-18-3-1-2-13(4-7(14)15)5-8(16)17/h1-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid has a molecular weight of 273.21 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid is sourced from PubChem (CID 55244989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).