1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride

C8H15ClF2N4O3 — CID 45264752

IUPAC1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride
SMILESCl.F.O=[N+]([O-])c1nccn1CC(O)CNCCF
InChIInChI=1S/C8H13FN4O3.ClH.FH/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16;;/h3-4,7,10,14H,1-2,5-6H2;2*1H
InChIKeyQPQIUMCWXFBPCZ-UHFFFAOYSA-N
MW288.68 g/mol
LogP0.29
Rot. Bonds7

About 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride

1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride (PubChem CID 45264752) has the molecular formula C8H15ClF2N4O3 and a molecular weight of 288.68 g/mol. Its IUPAC name is 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride.

Molecular Properties

Compound Name1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride
PubChem CID45264752
Molecular FormulaC8H15ClF2N4O3
Molecular Weight288.68 g/mol
Exact Mass288.08
IUPAC Name1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride
SMILESCl.F.O=[N+]([O-])c1nccn1CC(O)CNCCF
InChIInChI=1S/C8H13FN4O3.ClH.FH/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16;;/h3-4,7,10,14H,1-2,5-6H2;2*1H
InChIKeyQPQIUMCWXFBPCZ-UHFFFAOYSA-N
XLogP0.29
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride?
The IUPAC name of 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride (CID 45264752) is 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride.
What is the SMILES notation for 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride?
The canonical SMILES for 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride is Cl.F.O=[N+]([O-])c1nccn1CC(O)CNCCF.
What is the InChIKey of 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride?
The InChIKey is QPQIUMCWXFBPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O3.ClH.FH/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16;;/h3-4,7,10,14H,1-2,5-6H2;2*1H.
What are the key properties of 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride?
1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride has a molecular weight of 288.68 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride is sourced from PubChem (CID 45264752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).