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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Related Compounds

CID 20818124
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CID 86184993
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CID 88757173
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CID 130266665
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CID 130266666
CID 130266666
CID 159496672
CID 159496672
CID 173410131
CID 173410131
CID 173410296
CID 173410296
CID 173428463
CID 173428463
CID 173428722
CID 173428722
CID 173428730
CID 173428730
CID 43135808
CID 43135808

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).