3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile

C15H9Br3FNO — CID 107745776

IUPAC3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2c(Br)cc(CBr)cc2Br)c1F
InChIInChI=1S/C15H9Br3FNO/c16-6-9-4-12(17)15(13(18)5-9)21-8-11-3-1-2-10(7-20)14(11)19/h1-5H,6,8H2
InChIKeyODCAVRITYJYBNP-UHFFFAOYSA-N
MW477.95 g/mol
LogP5.70
Rot. Bonds4

About 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile

3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107745776) has the molecular formula C15H9Br3FNO and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107745776
Molecular FormulaC15H9Br3FNO
Molecular Weight477.95 g/mol
Exact Mass474.82
IUPAC Name3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2c(Br)cc(CBr)cc2Br)c1F
InChIInChI=1S/C15H9Br3FNO/c16-6-9-4-12(17)15(13(18)5-9)21-8-11-3-1-2-10(7-20)14(11)19/h1-5H,6,8H2
InChIKeyODCAVRITYJYBNP-UHFFFAOYSA-N
XLogP5.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107116283
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241
2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107741779
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile
CID 107116256
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile (CID 107745776) is 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile is N#Cc1cccc(COc2c(Br)cc(CBr)cc2Br)c1F.
What is the InChIKey of 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is ODCAVRITYJYBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br3FNO/c16-6-9-4-12(17)15(13(18)5-9)21-8-11-3-1-2-10(7-20)14(11)19/h1-5H,6,8H2.
What are the key properties of 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 477.95 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107745776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).