(3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile

C7H8BrFN2O — CID 69356070

IUPAC(3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile
SMILESN#C[C@H]1C[C@H](F)N(C(=O)CBr)C1
InChIInChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(3-10)1-6(11)9/h5-6H,1-2,4H2/t5-,6-/m1/s1
InChIKeyLWPQDLHFYUGIKI-PHDIDXHHSA-N
MW235.06 g/mol
LogP1.05
Rot. Bonds1

About (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile

(3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile (PubChem CID 69356070) has the molecular formula C7H8BrFN2O and a molecular weight of 235.06 g/mol. Its IUPAC name is (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile
PubChem CID69356070
Molecular FormulaC7H8BrFN2O
Molecular Weight235.06 g/mol
Exact Mass233.98
IUPAC Name(3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile
SMILESN#C[C@H]1C[C@H](F)N(C(=O)CBr)C1
InChIInChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(3-10)1-6(11)9/h5-6H,1-2,4H2/t5-,6-/m1/s1
InChIKeyLWPQDLHFYUGIKI-PHDIDXHHSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-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 (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile?
The IUPAC name of (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile (CID 69356070) is (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile is N#C[C@H]1C[C@H](F)N(C(=O)CBr)C1.
What is the InChIKey of (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile?
The InChIKey is LWPQDLHFYUGIKI-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(3-10)1-6(11)9/h5-6H,1-2,4H2/t5-,6-/m1/s1.
What are the key properties of (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile?
(3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile has a molecular weight of 235.06 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile is sourced from PubChem (CID 69356070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).