3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol

C5H10FN3O6 — CID 134897381

IUPAC3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol
SMILESO=[N+]([O-])C(F)(CNCC(O)CO)[N+](=O)[O-]
InChIInChI=1S/C5H10FN3O6/c6-5(8(12)13,9(14)15)3-7-1-4(11)2-10/h4,7,10-11H,1-3H2
InChIKeyPRMKRJWKZKXULD-UHFFFAOYSA-N
MW227.15 g/mol
LogP-1.89
Rot. Bonds7

About 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol

3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol (PubChem CID 134897381) has the molecular formula C5H10FN3O6 and a molecular weight of 227.15 g/mol. Its IUPAC name is 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol
PubChem CID134897381
Molecular FormulaC5H10FN3O6
Molecular Weight227.15 g/mol
Exact Mass227.06
IUPAC Name3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol
SMILESO=[N+]([O-])C(F)(CNCC(O)CO)[N+](=O)[O-]
InChIInChI=1S/C5H10FN3O6/c6-5(8(12)13,9(14)15)3-7-1-4(11)2-10/h4,7,10-11H,1-3H2
InChIKeyPRMKRJWKZKXULD-UHFFFAOYSA-N
XLogP-1.89
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol (CID 134897381) is 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol is O=[N+]([O-])C(F)(CNCC(O)CO)[N+](=O)[O-].
What is the InChIKey of 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol?
The InChIKey is PRMKRJWKZKXULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10FN3O6/c6-5(8(12)13,9(14)15)3-7-1-4(11)2-10/h4,7,10-11H,1-3H2.
What are the key properties of 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol?
3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol has a molecular weight of 227.15 g/mol, XLogP of -1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol is sourced from PubChem (CID 134897381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).