(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile

C7H8BrFN2O — CID 68787757

IUPAC(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@@H](F)CN1C(=O)CBr
InChIInChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(9)1-6(11)3-10/h5-6H,1-2,4H2/t5-,6+/m1/s1
InChIKeyXYKLANRZZVRXHD-RITPCOANSA-N
MW235.06 g/mol
LogP0.84
Rot. Bonds1

About (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile

(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 68787757) has the molecular formula C7H8BrFN2O and a molecular weight of 235.06 g/mol. Its IUPAC name is (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
PubChem CID68787757
Molecular FormulaC7H8BrFN2O
Molecular Weight235.06 g/mol
Exact Mass233.98
IUPAC Name(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@@H](F)CN1C(=O)CBr
InChIInChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(9)1-6(11)3-10/h5-6H,1-2,4H2/t5-,6+/m1/s1
InChIKeyXYKLANRZZVRXHD-RITPCOANSA-N
XLogP0.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.06
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile (CID 68787757) is (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@@H](F)CN1C(=O)CBr.
What is the InChIKey of (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XYKLANRZZVRXHD-RITPCOANSA-N. The full InChI is InChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(9)1-6(11)3-10/h5-6H,1-2,4H2/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 235.06 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 68787757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).