bis(2,2,2-trifluoroethyl)azanium nitrate

C4H6F6N2O3 — CID 19368999

IUPACbis(2,2,2-trifluoroethyl)azanium nitrate
SMILESFC(F)(F)C[NH2+]CC(F)(F)F.O=[N+]([O-])[O-]
InChIInChI=1S/C4H5F6N.NO3/c5-3(6,7)1-11-2-4(8,9)10;2-1(3)4/h11H,1-2H2;/q;-1/p+1
InChIKeyQEBCRBOPMHKLGF-UHFFFAOYSA-O
MW244.09 g/mol
LogP0.44
Rot. Bonds2

About bis(2,2,2-trifluoroethyl)azanium nitrate

bis(2,2,2-trifluoroethyl)azanium nitrate (PubChem CID 19368999) has the molecular formula C4H6F6N2O3 and a molecular weight of 244.09 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl)azanium nitrate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl)azanium nitrate
PubChem CID19368999
Molecular FormulaC4H6F6N2O3
Molecular Weight244.09 g/mol
Exact Mass244.03
IUPAC Namebis(2,2,2-trifluoroethyl)azanium nitrate
SMILESFC(F)(F)C[NH2+]CC(F)(F)F.O=[N+]([O-])[O-]
InChIInChI=1S/C4H5F6N.NO3/c5-3(6,7)1-11-2-4(8,9)10;2-1(3)4/h11H,1-2H2;/q;-1/p+1
InChIKeyQEBCRBOPMHKLGF-UHFFFAOYSA-O
XLogP0.44
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl)azanium nitrate?
The IUPAC name of bis(2,2,2-trifluoroethyl)azanium nitrate (CID 19368999) is bis(2,2,2-trifluoroethyl)azanium nitrate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl)azanium nitrate?
The canonical SMILES for bis(2,2,2-trifluoroethyl)azanium nitrate is FC(F)(F)C[NH2+]CC(F)(F)F.O=[N+]([O-])[O-].
What is the InChIKey of bis(2,2,2-trifluoroethyl)azanium nitrate?
The InChIKey is QEBCRBOPMHKLGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H5F6N.NO3/c5-3(6,7)1-11-2-4(8,9)10;2-1(3)4/h11H,1-2H2;/q;-1/p+1.
What are the key properties of bis(2,2,2-trifluoroethyl)azanium nitrate?
bis(2,2,2-trifluoroethyl)azanium nitrate has a molecular weight of 244.09 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl)azanium nitrate is sourced from PubChem (CID 19368999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).