2-fluoro-2,2-dinitroethanamine

C2H4FN3O4 — CID 13015173

IUPAC2-fluoro-2,2-dinitroethanamine
SMILESNCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H4FN3O4/c3-2(1-4,5(7)8)6(9)10/h1,4H2
InChIKeyXFNQDLRFZBDTGN-UHFFFAOYSA-N
MW153.07 g/mol
LogP-0.88
Rot. Bonds3

About 2-fluoro-2,2-dinitroethanamine

2-fluoro-2,2-dinitroethanamine (PubChem CID 13015173) has the molecular formula C2H4FN3O4 and a molecular weight of 153.07 g/mol. Its IUPAC name is 2-fluoro-2,2-dinitroethanamine.

Molecular Properties

Compound Name2-fluoro-2,2-dinitroethanamine
PubChem CID13015173
Molecular FormulaC2H4FN3O4
Molecular Weight153.07 g/mol
Exact Mass153.02
IUPAC Name2-fluoro-2,2-dinitroethanamine
SMILESNCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H4FN3O4/c3-2(1-4,5(7)8)6(9)10/h1,4H2
InChIKeyXFNQDLRFZBDTGN-UHFFFAOYSA-N
XLogP-0.88
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.07
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 2-fluoro-2,2-dinitroethanamine?
The IUPAC name of 2-fluoro-2,2-dinitroethanamine (CID 13015173) is 2-fluoro-2,2-dinitroethanamine.
What is the SMILES notation for 2-fluoro-2,2-dinitroethanamine?
The canonical SMILES for 2-fluoro-2,2-dinitroethanamine is NCC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-fluoro-2,2-dinitroethanamine?
The InChIKey is XFNQDLRFZBDTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4FN3O4/c3-2(1-4,5(7)8)6(9)10/h1,4H2.
What are the key properties of 2-fluoro-2,2-dinitroethanamine?
2-fluoro-2,2-dinitroethanamine has a molecular weight of 153.07 g/mol, XLogP of -0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,2-dinitroethanamine is sourced from PubChem (CID 13015173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).