2-bromo-2-(2,3-difluorophenyl)acetonitrile

C8H4BrF2N — CID 83086922

IUPAC2-bromo-2-(2,3-difluorophenyl)acetonitrile
SMILESN#CC(Br)c1cccc(F)c1F
InChIInChI=1S/C8H4BrF2N/c9-6(4-12)5-2-1-3-7(10)8(5)11/h1-3,6H
InChIKeyGXMIAKFSVSJBRI-UHFFFAOYSA-N
MW232.03 g/mol
LogP2.92
Rot. Bonds1

About 2-bromo-2-(2,3-difluorophenyl)acetonitrile

2-bromo-2-(2,3-difluorophenyl)acetonitrile (PubChem CID 83086922) has the molecular formula C8H4BrF2N and a molecular weight of 232.03 g/mol. Its IUPAC name is 2-bromo-2-(2,3-difluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(2,3-difluorophenyl)acetonitrile
PubChem CID83086922
Molecular FormulaC8H4BrF2N
Molecular Weight232.03 g/mol
Exact Mass230.95
IUPAC Name2-bromo-2-(2,3-difluorophenyl)acetonitrile
SMILESN#CC(Br)c1cccc(F)c1F
InChIInChI=1S/C8H4BrF2N/c9-6(4-12)5-2-1-3-7(10)8(5)11/h1-3,6H
InChIKeyGXMIAKFSVSJBRI-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-difluorophenyl)-2-(ethylamino)acetonitrile
CID 63668597
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
2-(2,3-difluorophenyl)-2-piperidin-1-ylacetonitrile
CID 63667086
2-(3-bromoanilino)-2-(2,3-difluorophenyl)acetonitrile
CID 55234730
2-(2,3-difluorophenyl)-2-(3-methylanilino)acetonitrile
CID 63669114
2-(2,3-difluorophenyl)-2-(2-methylpropylamino)acetonitrile
CID 63669621
5-[bromo-(2,3-difluorophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297158
2-fluoro-2-(2-fluorophenyl)acetonitrile
CID 53400325
1,2,3-trifluorobenzene
CID 15147
1,3-bis(dibromomethyl)-2-fluorobenzene
CID 125479949
(1R)-1-(2,3-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171204130
(1R)-1-(2,3-difluorophenyl)-2-fluoroethanamine
CID 130740137

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2,3-difluorophenyl)acetonitrile?
The IUPAC name of 2-bromo-2-(2,3-difluorophenyl)acetonitrile (CID 83086922) is 2-bromo-2-(2,3-difluorophenyl)acetonitrile.
What is the SMILES notation for 2-bromo-2-(2,3-difluorophenyl)acetonitrile?
The canonical SMILES for 2-bromo-2-(2,3-difluorophenyl)acetonitrile is N#CC(Br)c1cccc(F)c1F.
What is the InChIKey of 2-bromo-2-(2,3-difluorophenyl)acetonitrile?
The InChIKey is GXMIAKFSVSJBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N/c9-6(4-12)5-2-1-3-7(10)8(5)11/h1-3,6H.
What are the key properties of 2-bromo-2-(2,3-difluorophenyl)acetonitrile?
2-bromo-2-(2,3-difluorophenyl)acetonitrile has a molecular weight of 232.03 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2,3-difluorophenyl)acetonitrile is sourced from PubChem (CID 83086922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).