2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium

C9H18F3N3O2 — CID 87779466

IUPAC2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium
SMILESC/N=C(\N(C)C)[N+](C)(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H18N3.C2HF3O2/c1-8-7(9(2)3)10(4,5)6;3-2(4,5)1(6)7/h1-6H3;(H,6,7)/q+1;/p-1/b8-7+;
InChIKeyXXWFTQXVBPFFCN-USRGLUTNSA-M
MW257.26 g/mol
LogP-0.46
Rot. Bonds

About 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium

2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium (PubChem CID 87779466) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium
PubChem CID87779466
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC Name2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium
SMILESC/N=C(\N(C)C)[N+](C)(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H18N3.C2HF3O2/c1-8-7(9(2)3)10(4,5)6;3-2(4,5)1(6)7/h1-6H3;(H,6,7)/q+1;/p-1/b8-7+;
InChIKeyXXWFTQXVBPFFCN-USRGLUTNSA-M
XLogP-0.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium?
The IUPAC name of 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium (CID 87779466) is 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium?
The canonical SMILES for 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium is C/N=C(\N(C)C)[N+](C)(C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium?
The InChIKey is XXWFTQXVBPFFCN-USRGLUTNSA-M. The full InChI is InChI=1S/C7H18N3.C2HF3O2/c1-8-7(9(2)3)10(4,5)6;3-2(4,5)1(6)7/h1-6H3;(H,6,7)/q+1;/p-1/b8-7+;.
What are the key properties of 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium?
2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium has a molecular weight of 257.26 g/mol, XLogP of -0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium is sourced from PubChem (CID 87779466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).