4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile

C15H9BrClF2NO — CID 102668791

IUPAC4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2c(F)cc(CBr)cc2F)c(Cl)c1
InChIInChI=1S/C15H9BrClF2NO/c16-6-10-4-13(18)15(14(19)5-10)21-8-11-2-1-9(7-20)3-12(11)17/h1-5H,6,8H2
InChIKeyRAERDWOPSSTIDW-UHFFFAOYSA-N
MW372.60 g/mol
LogP4.96
Rot. Bonds4

About 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile

4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102668791) has the molecular formula C15H9BrClF2NO and a molecular weight of 372.60 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102668791
Molecular FormulaC15H9BrClF2NO
Molecular Weight372.60 g/mol
Exact Mass370.95
IUPAC Name4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2c(F)cc(CBr)cc2F)c(Cl)c1
InChIInChI=1S/C15H9BrClF2NO/c16-6-10-4-13(18)15(14(19)5-10)21-8-11-2-1-9(7-20)3-12(11)17/h1-5H,6,8H2
InChIKeyRAERDWOPSSTIDW-UHFFFAOYSA-N
XLogP4.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 54.96
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

4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663702
5-(bromomethyl)-2-[(2-chloro-4-fluorophenyl)methoxy]-1,3-difluorobenzene
CID 79888589
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
CID 43324535
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
1,3-dibromo-5-(bromomethyl)-2-[(2,4-dichlorophenyl)methoxy]benzene
CID 107745761
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102663148
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile (CID 102668791) is 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile is N#Cc1ccc(COc2c(F)cc(CBr)cc2F)c(Cl)c1.
What is the InChIKey of 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is RAERDWOPSSTIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClF2NO/c16-6-10-4-13(18)15(14(19)5-10)21-8-11-2-1-9(7-20)3-12(11)17/h1-5H,6,8H2.
What are the key properties of 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile?
4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 372.60 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).