2-amino-3-fluoropyrrolidine-1-carbonitrile

C5H8FN3 — CID 166799366

IUPAC2-amino-3-fluoropyrrolidine-1-carbonitrile
SMILESN#CN1CCC(F)C1N
InChIInChI=1S/C5H8FN3/c6-4-1-2-9(3-7)5(4)8/h4-5H,1-2,8H2
InChIKeyQOEBXEKIVTUSFC-UHFFFAOYSA-N
MW129.14 g/mol
LogP-0.20
Rot. Bonds

About 2-amino-3-fluoropyrrolidine-1-carbonitrile

2-amino-3-fluoropyrrolidine-1-carbonitrile (PubChem CID 166799366) has the molecular formula C5H8FN3 and a molecular weight of 129.14 g/mol. Its IUPAC name is 2-amino-3-fluoropyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-amino-3-fluoropyrrolidine-1-carbonitrile
PubChem CID166799366
Molecular FormulaC5H8FN3
Molecular Weight129.14 g/mol
Exact Mass129.07
IUPAC Name2-amino-3-fluoropyrrolidine-1-carbonitrile
SMILESN#CN1CCC(F)C1N
InChIInChI=1S/C5H8FN3/c6-4-1-2-9(3-7)5(4)8/h4-5H,1-2,8H2
InChIKeyQOEBXEKIVTUSFC-UHFFFAOYSA-N
XLogP-0.20
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.14
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoropyrrolidine-1-carbonitrile?
The IUPAC name of 2-amino-3-fluoropyrrolidine-1-carbonitrile (CID 166799366) is 2-amino-3-fluoropyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-amino-3-fluoropyrrolidine-1-carbonitrile?
The canonical SMILES for 2-amino-3-fluoropyrrolidine-1-carbonitrile is N#CN1CCC(F)C1N.
What is the InChIKey of 2-amino-3-fluoropyrrolidine-1-carbonitrile?
The InChIKey is QOEBXEKIVTUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN3/c6-4-1-2-9(3-7)5(4)8/h4-5H,1-2,8H2.
What are the key properties of 2-amino-3-fluoropyrrolidine-1-carbonitrile?
2-amino-3-fluoropyrrolidine-1-carbonitrile has a molecular weight of 129.14 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoropyrrolidine-1-carbonitrile is sourced from PubChem (CID 166799366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).