2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile

C15H10Br2FNO — CID 107906241

IUPAC2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1c(Br)cccc1CBr
InChIInChI=1S/C15H10Br2FNO/c16-7-10-2-1-3-14(17)15(10)20-9-12-6-13(18)5-4-11(12)8-19/h1-6H,7,9H2
InChIKeyPLHLHJAXGRZDPB-UHFFFAOYSA-N
MW399.06 g/mol
LogP4.93
Rot. Bonds4

About 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile

2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 107906241) has the molecular formula C15H10Br2FNO and a molecular weight of 399.06 g/mol. Its IUPAC name is 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
PubChem CID107906241
Molecular FormulaC15H10Br2FNO
Molecular Weight399.06 g/mol
Exact Mass396.91
IUPAC Name2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1c(Br)cccc1CBr
InChIInChI=1S/C15H10Br2FNO/c16-7-10-2-1-3-14(17)15(10)20-9-12-6-13(18)5-4-11(12)8-19/h1-6H,7,9H2
InChIKeyPLHLHJAXGRZDPB-UHFFFAOYSA-N
XLogP4.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.06
LogP ≤ 54.93
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

1-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-3-(bromomethyl)benzene
CID 63535034
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106792262
1-bromo-3-(bromomethyl)-2-[(3-fluorophenyl)methoxy]benzene
CID 63536395
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
4-fluoro-2-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902742
2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
CID 61392074
4-fluoro-2-[(3-iodophenoxy)methyl]benzonitrile
CID 114014305
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
CID 107903539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile (CID 107906241) is 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COc1c(Br)cccc1CBr.
What is the InChIKey of 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is PLHLHJAXGRZDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2FNO/c16-7-10-2-1-3-14(17)15(10)20-9-12-6-13(18)5-4-11(12)8-19/h1-6H,7,9H2.
What are the key properties of 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile?
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 399.06 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107906241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).