carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium

C9H15F3NO4+ — CID 130266652

IUPACcarboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
SMILESC[N+](C)(CCCOC(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO4/c1-13(2,6-7(14)15)4-3-5-17-8(16)9(10,11)12/h3-6H2,1-2H3/p+1
InChIKeyLKZFKJKZGNZHHX-UHFFFAOYSA-O
MW258.22 g/mol
LogP0.64
Rot. Bonds6

About carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium

carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium (PubChem CID 130266652) has the molecular formula C9H15F3NO4+ and a molecular weight of 258.22 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
PubChem CID130266652
Molecular FormulaC9H15F3NO4+
Molecular Weight258.22 g/mol
Exact Mass258.09
IUPAC Namecarboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
SMILESC[N+](C)(CCCOC(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO4/c1-13(2,6-7(14)15)4-3-5-17-8(16)9(10,11)12/h3-6H2,1-2H3/p+1
InChIKeyLKZFKJKZGNZHHX-UHFFFAOYSA-O
XLogP0.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-Methylpropyl-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]acetic acid
CID 87845500
Carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2-trifluoroethoxy)propyl]azanium
CID 90078635
2,2-Difluoropropyl 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate
CID 118029370
Carboxymethyl-dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azanium
CID 118344740
Carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium
CID 130266543
Carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azanium
CID 130266725
3-Carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium
CID 130266802
2-[Dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate
CID 140799651
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-[Propyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate
CID 163288859

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium (CID 130266652) is carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium is C[N+](C)(CCCOC(=O)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The InChIKey is LKZFKJKZGNZHHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14F3NO4/c1-13(2,6-7(14)15)4-3-5-17-8(16)9(10,11)12/h3-6H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium has a molecular weight of 258.22 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium is sourced from PubChem (CID 130266652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).