(2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile

C7H7BrF2N2O — CID 21090408

IUPAC(2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CBr
InChIInChI=1S/C7H7BrF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2/t5-/m0/s1
InChIKeyVWFGWJBXTCDVIG-YFKPBYRVSA-N
MW253.05 g/mol
LogP1.14
Rot. Bonds1

About (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 21090408) has the molecular formula C7H7BrF2N2O and a molecular weight of 253.05 g/mol. Its IUPAC name is (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID21090408
Molecular FormulaC7H7BrF2N2O
Molecular Weight253.05 g/mol
Exact Mass251.97
IUPAC Name(2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CBr
InChIInChI=1S/C7H7BrF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2/t5-/m0/s1
InChIKeyVWFGWJBXTCDVIG-YFKPBYRVSA-N
XLogP1.14
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 51.14
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

N-Trifluoroacetyl-2-cyanopyrrolidine
CID 579242
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile
CID 11031276
(2S,4S)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 21090395
1-(2-Bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 23149695
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2R,4S)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785613
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
1-(2-Bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
CID 69836232
(2S)-1-acetyl-4,4-difluoropyrrolidine-2-carbonitrile
CID 147880390
(2S)-1-(Trifluoroacetyl)pyrrolidine-2-carbonitrile
CID 45080890
1-(2,2-Difluoroacetyl)pyrrolidine-2-carbonitrile
CID 103513769
1-Acetyl-4,4-difluoropyrrolidine-2-carbonitrile
CID 177034244

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile (CID 21090408) is (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CBr.
What is the InChIKey of (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is VWFGWJBXTCDVIG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H7BrF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2/t5-/m0/s1.
What are the key properties of (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 253.05 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 21090408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).