2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate

C9H15F3N2O3 — CID 20818124

IUPAC2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate
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)
InChIKeyNWOCXTYRVAGIQD-UHFFFAOYSA-N
MW256.22 g/mol
LogP-0.77
Rot. Bonds6

About 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate

2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate (PubChem CID 20818124) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate
PubChem CID20818124
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate
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)
InChIKeyNWOCXTYRVAGIQD-UHFFFAOYSA-N
XLogP-0.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(Carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium
CID 130266665
2-[(Carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate
CID 140799671
2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane
CID 159496672
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium
CID 173428730
Carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium
CID 20818125
2-[Methyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 43135808
2-[[Bis(ethylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53795664
2-[[Bis(methylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 54501472
Ethyl 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54948797
2-[[2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 55009804
2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 60890849
2-[Ethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 61183621

Frequently Asked Questions

What is the IUPAC name of 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate?
The IUPAC name of 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate (CID 20818124) is 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate.
What is the SMILES notation for 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate?
The canonical SMILES for 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate is CC[N+](CC)(CNC(=O)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate?
The InChIKey is NWOCXTYRVAGIQD-UHFFFAOYSA-N. 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).
What are the key properties of 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate?
2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate has a molecular weight of 256.22 g/mol, XLogP of -0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azaniumyl]acetate is sourced from PubChem (CID 20818124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).