3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile

C15H10BrF2NO — CID 115956787

IUPAC3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2c(F)cccc2CBr)c1
InChIInChI=1S/C15H10BrF2NO/c16-7-11-2-1-3-14(18)15(11)20-9-12-6-10(8-19)4-5-13(12)17/h1-6H,7,9H2
InChIKeyRTVPKQNNAYGDTB-UHFFFAOYSA-N
MW338.15 g/mol
LogP4.31
Rot. Bonds4

About 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile

3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 115956787) has the molecular formula C15H10BrF2NO and a molecular weight of 338.15 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
PubChem CID115956787
Molecular FormulaC15H10BrF2NO
Molecular Weight338.15 g/mol
Exact Mass336.99
IUPAC Name3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2c(F)cccc2CBr)c1
InChIInChI=1S/C15H10BrF2NO/c16-7-11-2-1-3-14(18)15(11)20-9-12-6-10(8-19)4-5-13(12)17/h1-6H,7,9H2
InChIKeyRTVPKQNNAYGDTB-UHFFFAOYSA-N
XLogP4.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 54.31
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-fluoro-3-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 115952532
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 61392006
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
CID 63512820
4-[[2-(aminomethyl)-6-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 115952042
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 105372213
1-(bromomethyl)-2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzene
CID 112614047
4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
CID 28933257
3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile
CID 104831710

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile (CID 115956787) is 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(COc2c(F)cccc2CBr)c1.
What is the InChIKey of 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is RTVPKQNNAYGDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO/c16-7-11-2-1-3-14(18)15(11)20-9-12-6-10(8-19)4-5-13(12)17/h1-6H,7,9H2.
What are the key properties of 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile?
3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 338.15 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 115956787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).