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

C14H8BrCl2NO — CID 102665843

IUPAC4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(Br)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H8BrCl2NO/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6H,8H2
InChIKeyDHYREOWAKJVOBR-UHFFFAOYSA-N
MW357.03 g/mol
LogP5.21
Rot. Bonds3

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

4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile (PubChem CID 102665843) has the molecular formula C14H8BrCl2NO and a molecular weight of 357.03 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
PubChem CID102665843
Molecular FormulaC14H8BrCl2NO
Molecular Weight357.03 g/mol
Exact Mass354.92
IUPAC Name4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(Br)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H8BrCl2NO/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6H,8H2
InChIKeyDHYREOWAKJVOBR-UHFFFAOYSA-N
XLogP5.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.03
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 102663666
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile (CID 102665843) is 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile is N#Cc1ccc(COc2ccc(Br)cc2Cl)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile?
The InChIKey is DHYREOWAKJVOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2NO/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6H,8H2.
What are the key properties of 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile?
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile has a molecular weight of 357.03 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102665843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).