carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium

C8H13F3NO4+ — CID 130266543

IUPACcarboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium
SMILESC[N+](C)(CCOC(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C8H12F3NO4/c1-12(2,5-6(13)14)3-4-16-7(15)8(9,10)11/h3-5H2,1-2H3/p+1
InChIKeyCETBAGWQCDEZGP-UHFFFAOYSA-O
MW244.19 g/mol
LogP0.25
Rot. Bonds5

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

carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium (PubChem CID 130266543) has the molecular formula C8H13F3NO4+ and a molecular weight of 244.19 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium
PubChem CID130266543
Molecular FormulaC8H13F3NO4+
Molecular Weight244.19 g/mol
Exact Mass244.08
IUPAC Namecarboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium
SMILESC[N+](C)(CCOC(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C8H12F3NO4/c1-12(2,5-6(13)14)3-4-16-7(15)8(9,10)11/h3-5H2,1-2H3/p+1
InChIKeyCETBAGWQCDEZGP-UHFFFAOYSA-O
XLogP0.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Bis(2-methoxyethyl)amino)acetic acid
CID 9815497
Nitrilotriacetic acid monoethyl ester
CID 54043700
[(2-Hydroxyethyl)azanediyl]bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)
CID 91717610
Methanamine, bis(2-trifluoroacetoxyethyl)-
CID 603532
Ethanamine, N,N-bis(2-trifluoroacetoxyethyl)-
CID 607729
2-(Diethylamino)ethyl 2,2,2-trifluoroacetate
CID 59204074
4-(2-Hydroxyethyl)-4-methyl-2-oxomorpholinium trifluoroacetate
CID 163203754
Glycine, N-(carboxymethyl)-N-(2-methoxyethyl)-
CID 23422586
Amine, N,N,N-tris(2-trifluoroacetoxyethyl)-
CID 587991
Ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 44190410
2-[(2-Methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 18683900
2-[(2-Ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 22089272

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium (CID 130266543) is carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium is C[N+](C)(CCOC(=O)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium?
The InChIKey is CETBAGWQCDEZGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12F3NO4/c1-12(2,5-6(13)14)3-4-16-7(15)8(9,10)11/h3-5H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium?
carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium has a molecular weight of 244.19 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azanium is sourced from PubChem (CID 130266543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).