1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile

C7H8BrFN2O — CID 23149695

IUPAC1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESN#CC1CC(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
InChIKeyXYKLANRZZVRXHD-UHFFFAOYSA-N
MW235.06 g/mol
LogP0.84
Rot. Bonds1

About 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile

1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 23149695) has the molecular formula C7H8BrFN2O and a molecular weight of 235.06 g/mol. Its IUPAC name is 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
PubChem CID23149695
Molecular FormulaC7H8BrFN2O
Molecular Weight235.06 g/mol
Exact Mass233.98
IUPAC Name1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESN#CC1CC(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
InChIKeyXYKLANRZZVRXHD-UHFFFAOYSA-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'}

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Related Compounds

(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile
CID 11031276
(2S,4S)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 21090395
(2S)-1-(Bromoacetyl)-4,4-difluoro-2-pyrrolidinecarbonitrile
CID 21090408
(2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68784668
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2S,4R)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785102
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
(2R,4S)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785613
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(2R,4R)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68789728
(3S,5S)-1-(2-bromoacetyl)-5-fluoropyrrolidine-3-carbonitrile
CID 69356070
1-(2-Bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
CID 69836232

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile (CID 23149695) is 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile is N#CC1CC(F)CN1C(=O)CBr.
What is the InChIKey of 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XYKLANRZZVRXHD-UHFFFAOYSA-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.
What are the key properties of 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
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 1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 23149695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).