3-(bromomethyl)-4,5-difluorobenzonitrile

C8H4BrF2N — CID 131211654

IUPAC3-(bromomethyl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)c(CBr)c1
InChIInChI=1S/C8H4BrF2N/c9-3-6-1-5(4-12)2-7(10)8(6)11/h1-2H,3H2
InChIKeyVFARDLWHJKAJGB-UHFFFAOYSA-N
MW232.03 g/mol
LogP2.73
Rot. Bonds1

About 3-(bromomethyl)-4,5-difluorobenzonitrile

3-(bromomethyl)-4,5-difluorobenzonitrile (PubChem CID 131211654) has the molecular formula C8H4BrF2N and a molecular weight of 232.03 g/mol. Its IUPAC name is 3-(bromomethyl)-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-4,5-difluorobenzonitrile
PubChem CID131211654
Molecular FormulaC8H4BrF2N
Molecular Weight232.03 g/mol
Exact Mass230.95
IUPAC Name3-(bromomethyl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)c(CBr)c1
InChIInChI=1S/C8H4BrF2N/c9-3-6-1-5(4-12)2-7(10)8(6)11/h1-2H,3H2
InChIKeyVFARDLWHJKAJGB-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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

3-(cyanomethyl)-4,5-difluorobenzonitrile
CID 130868477
3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile
CID 64770350
3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile
CID 131537406
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
4-amino-3-bromo-5-fluorobenzonitrile
CID 28820660
4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile
CID 55292784
4-chloro-3,5-difluorobenzonitrile
CID 19612372
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
3-(dimethylamino)-4,5-difluorobenzonitrile
CID 115110886
4-(cyanomethyl)-3,5-difluorobenzonitrile
CID 118821709
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673
3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 115956787

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4,5-difluorobenzonitrile?
The IUPAC name of 3-(bromomethyl)-4,5-difluorobenzonitrile (CID 131211654) is 3-(bromomethyl)-4,5-difluorobenzonitrile.
What is the SMILES notation for 3-(bromomethyl)-4,5-difluorobenzonitrile?
The canonical SMILES for 3-(bromomethyl)-4,5-difluorobenzonitrile is N#Cc1cc(F)c(F)c(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-4,5-difluorobenzonitrile?
The InChIKey is VFARDLWHJKAJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N/c9-3-6-1-5(4-12)2-7(10)8(6)11/h1-2H,3H2.
What are the key properties of 3-(bromomethyl)-4,5-difluorobenzonitrile?
3-(bromomethyl)-4,5-difluorobenzonitrile has a molecular weight of 232.03 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4,5-difluorobenzonitrile is sourced from PubChem (CID 131211654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).