4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile

C14H7BrF3NO — CID 107088864

IUPAC4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2c(F)cc(CBr)cc2F)cc1F
InChIInChI=1S/C14H7BrF3NO/c15-6-8-3-12(17)14(13(18)4-8)20-10-2-1-9(7-19)11(16)5-10/h1-5H,6H2
InChIKeyFZUTZIRUJJLFOY-UHFFFAOYSA-N
MW342.11 g/mol
LogP4.66
Rot. Bonds3

About 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile

4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile (PubChem CID 107088864) has the molecular formula C14H7BrF3NO and a molecular weight of 342.11 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
PubChem CID107088864
Molecular FormulaC14H7BrF3NO
Molecular Weight342.11 g/mol
Exact Mass340.97
IUPAC Name4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2c(F)cc(CBr)cc2F)cc1F
InChIInChI=1S/C14H7BrF3NO/c15-6-8-3-12(17)14(13(18)4-8)20-10-2-1-9(7-19)11(16)5-10/h1-5H,6H2
InChIKeyFZUTZIRUJJLFOY-UHFFFAOYSA-N
XLogP4.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 54.66
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

3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile
CID 107089455
5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
CID 107086989
4-[2,6-difluoro-4-(imidazo[1,2-a]pyrimidin-7-yloxymethyl)phenoxy]-2-fluorobenzonitrile
CID 122695285
4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane
CID 91540857
3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline
CID 107088145
4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 114068043
CID 66974147
CID 66974147
4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 81152393
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
2-(3-bromo-5-fluorophenoxy)-5-(bromomethyl)-1,3-difluorobenzene
CID 107088900
2-(4-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
2-fluoro-4-(trichloromethoxy)benzonitrile
CID 71669287

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile (CID 107088864) is 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile is N#Cc1ccc(Oc2c(F)cc(CBr)cc2F)cc1F.
What is the InChIKey of 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile?
The InChIKey is FZUTZIRUJJLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NO/c15-6-8-3-12(17)14(13(18)4-8)20-10-2-1-9(7-19)11(16)5-10/h1-5H,6H2.
What are the key properties of 4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile?
4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile has a molecular weight of 342.11 g/mol, XLogP of 4.66, 3 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]-2-fluorobenzonitrile is sourced from PubChem (CID 107088864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).