1-fluoro-2,2-dinitroethanol

C2H3FN2O5 — CID 19745564

IUPAC1-fluoro-2,2-dinitroethanol
SMILESO=[N+]([O-])C(C(O)F)[N+](=O)[O-]
InChIInChI=1S/C2H3FN2O5/c3-1(6)2(4(7)8)5(9)10/h1-2,6H
InChIKeyXATCTAFIXMMEFY-UHFFFAOYSA-N
MW154.05 g/mol
LogP-0.85
Rot. Bonds3

About 1-fluoro-2,2-dinitroethanol

1-fluoro-2,2-dinitroethanol (PubChem CID 19745564) has the molecular formula C2H3FN2O5 and a molecular weight of 154.05 g/mol. Its IUPAC name is 1-fluoro-2,2-dinitroethanol.

Molecular Properties

Compound Name1-fluoro-2,2-dinitroethanol
PubChem CID19745564
Molecular FormulaC2H3FN2O5
Molecular Weight154.05 g/mol
Exact Mass154.00
IUPAC Name1-fluoro-2,2-dinitroethanol
SMILESO=[N+]([O-])C(C(O)F)[N+](=O)[O-]
InChIInChI=1S/C2H3FN2O5/c3-1(6)2(4(7)8)5(9)10/h1-2,6H
InChIKeyXATCTAFIXMMEFY-UHFFFAOYSA-N
XLogP-0.85
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.05
LogP ≤ 5-0.85
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': '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 1-fluoro-2,2-dinitroethanol?
The IUPAC name of 1-fluoro-2,2-dinitroethanol (CID 19745564) is 1-fluoro-2,2-dinitroethanol.
What is the SMILES notation for 1-fluoro-2,2-dinitroethanol?
The canonical SMILES for 1-fluoro-2,2-dinitroethanol is O=[N+]([O-])C(C(O)F)[N+](=O)[O-].
What is the InChIKey of 1-fluoro-2,2-dinitroethanol?
The InChIKey is XATCTAFIXMMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3FN2O5/c3-1(6)2(4(7)8)5(9)10/h1-2,6H.
What are the key properties of 1-fluoro-2,2-dinitroethanol?
1-fluoro-2,2-dinitroethanol has a molecular weight of 154.05 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,2-dinitroethanol is sourced from PubChem (CID 19745564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).