4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile

C15H10BrCl2NO — CID 102668795

IUPAC4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(Cl)c2CBr)c(Cl)c1
InChIInChI=1S/C15H10BrCl2NO/c16-7-12-13(17)2-1-3-15(12)20-9-11-5-4-10(8-19)6-14(11)18/h1-6H,7,9H2
InChIKeyYFJDDVRZIPZLQA-UHFFFAOYSA-N
MW371.06 g/mol
LogP5.34
Rot. Bonds4

About 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile

4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102668795) has the molecular formula C15H10BrCl2NO and a molecular weight of 371.06 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102668795
Molecular FormulaC15H10BrCl2NO
Molecular Weight371.06 g/mol
Exact Mass368.93
IUPAC Name4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(Cl)c2CBr)c(Cl)c1
InChIInChI=1S/C15H10BrCl2NO/c16-7-12-13(17)2-1-3-15(12)20-9-11-5-4-10(8-19)6-14(11)18/h1-6H,7,9H2
InChIKeyYFJDDVRZIPZLQA-UHFFFAOYSA-N
XLogP5.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.06
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile 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

3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 102669452
1-[(4-bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 113276980

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile (CID 102668795) is 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile is N#Cc1ccc(COc2cccc(Cl)c2CBr)c(Cl)c1.
What is the InChIKey of 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is YFJDDVRZIPZLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2NO/c16-7-12-13(17)2-1-3-15(12)20-9-11-5-4-10(8-19)6-14(11)18/h1-6H,7,9H2.
What are the key properties of 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile?
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 371.06 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).