2-amino-3-fluoro-1-nitropropan-1-ol

C3H7FN2O3 — CID 87745087

IUPAC2-amino-3-fluoro-1-nitropropan-1-ol
SMILESNC(CF)C(O)[N+](=O)[O-]
InChIInChI=1S/C3H7FN2O3/c4-1-2(5)3(7)6(8)9/h2-3,7H,1,5H2
InChIKeyQJIPOCHLZBVCIK-UHFFFAOYSA-N
MW138.10 g/mol
LogP-1.12
Rot. Bonds3

About 2-amino-3-fluoro-1-nitropropan-1-ol

2-amino-3-fluoro-1-nitropropan-1-ol (PubChem CID 87745087) has the molecular formula C3H7FN2O3 and a molecular weight of 138.10 g/mol. Its IUPAC name is 2-amino-3-fluoro-1-nitropropan-1-ol.

Molecular Properties

Compound Name2-amino-3-fluoro-1-nitropropan-1-ol
PubChem CID87745087
Molecular FormulaC3H7FN2O3
Molecular Weight138.10 g/mol
Exact Mass138.04
IUPAC Name2-amino-3-fluoro-1-nitropropan-1-ol
SMILESNC(CF)C(O)[N+](=O)[O-]
InChIInChI=1S/C3H7FN2O3/c4-1-2(5)3(7)6(8)9/h2-3,7H,1,5H2
InChIKeyQJIPOCHLZBVCIK-UHFFFAOYSA-N
XLogP-1.12
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-3-fluoro-1-nitropropan-1-ol?
The IUPAC name of 2-amino-3-fluoro-1-nitropropan-1-ol (CID 87745087) is 2-amino-3-fluoro-1-nitropropan-1-ol.
What is the SMILES notation for 2-amino-3-fluoro-1-nitropropan-1-ol?
The canonical SMILES for 2-amino-3-fluoro-1-nitropropan-1-ol is NC(CF)C(O)[N+](=O)[O-].
What is the InChIKey of 2-amino-3-fluoro-1-nitropropan-1-ol?
The InChIKey is QJIPOCHLZBVCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7FN2O3/c4-1-2(5)3(7)6(8)9/h2-3,7H,1,5H2.
What are the key properties of 2-amino-3-fluoro-1-nitropropan-1-ol?
2-amino-3-fluoro-1-nitropropan-1-ol has a molecular weight of 138.10 g/mol, XLogP of -1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-1-nitropropan-1-ol is sourced from PubChem (CID 87745087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).