methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate

C6H8F6N2O3 — CID 86658040

IUPACmethyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate
SMILESC[NH2+]C(=O)NCC(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H7F3N2O.C2HF3O2/c1-8-3(10)9-2-4(5,6)7;3-2(4,5)1(6)7/h2H2,1H3,(H2,8,9,10);(H,6,7)
InChIKeyVROOTSIJOBZCAP-UHFFFAOYSA-N
MW270.13 g/mol
LogP-1.25
Rot. Bonds1

About methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate

methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate (PubChem CID 86658040) has the molecular formula C6H8F6N2O3 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate
PubChem CID86658040
Molecular FormulaC6H8F6N2O3
Molecular Weight270.13 g/mol
Exact Mass270.04
IUPAC Namemethyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate
SMILESC[NH2+]C(=O)NCC(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H7F3N2O.C2HF3O2/c1-8-3(10)9-2-4(5,6)7;3-2(4,5)1(6)7/h2H2,1H3,(H2,8,9,10);(H,6,7)
InChIKeyVROOTSIJOBZCAP-UHFFFAOYSA-N
XLogP-1.25
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate (CID 86658040) is methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate is C[NH2+]C(=O)NCC(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is VROOTSIJOBZCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O.C2HF3O2/c1-8-3(10)9-2-4(5,6)7;3-2(4,5)1(6)7/h2H2,1H3,(H2,8,9,10);(H,6,7).
What are the key properties of methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate?
methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 270.13 g/mol, XLogP of -1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(2,2,2-trifluoroethylcarbamoyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86658040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).