carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium

C9H16F3N2O3+ — CID 20818125

IUPACcarboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium
SMILESCC[N+](CC)(CNC(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-3-14(4-2,5-7(15)16)6-13-8(17)9(10,11)12/h3-6H2,1-2H3,(H-,13,15,16,17)/p+1
InChIKeyNWOCXTYRVAGIQD-UHFFFAOYSA-O
MW257.23 g/mol
LogP0.56
Rot. Bonds6

About carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium

carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium (PubChem CID 20818125) has the molecular formula C9H16F3N2O3+ and a molecular weight of 257.23 g/mol. Its IUPAC name is carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium
PubChem CID20818125
Molecular FormulaC9H16F3N2O3+
Molecular Weight257.23 g/mol
Exact Mass257.11
IUPAC Namecarboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium
SMILESCC[N+](CC)(CNC(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-3-14(4-2,5-7(15)16)6-13-8(17)9(10,11)12/h3-6H2,1-2H3,(H-,13,15,16,17)/p+1
InChIKeyNWOCXTYRVAGIQD-UHFFFAOYSA-O
XLogP0.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium?
The IUPAC name of carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium (CID 20818125) is carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium.
What is the SMILES notation for carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium?
The canonical SMILES for carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium is CC[N+](CC)(CNC(=O)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium?
The InChIKey is NWOCXTYRVAGIQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-14(4-2,5-7(15)16)6-13-8(17)9(10,11)12/h3-6H2,1-2H3,(H-,13,15,16,17)/p+1.
What are the key properties of carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium?
carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium has a molecular weight of 257.23 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium is sourced from PubChem (CID 20818125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).