3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile

C15H10Br2FNO — CID 107118657

IUPAC3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc(Br)cc2CBr)c1F
InChIInChI=1S/C15H10Br2FNO/c16-7-12-6-13(17)4-5-14(12)20-9-11-3-1-2-10(8-19)15(11)18/h1-6H,7,9H2
InChIKeyPDDANVJEPUYTIC-UHFFFAOYSA-N
MW399.06 g/mol
LogP4.93
Rot. Bonds4

About 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile

3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107118657) has the molecular formula C15H10Br2FNO and a molecular weight of 399.06 g/mol. Its IUPAC name is 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107118657
Molecular FormulaC15H10Br2FNO
Molecular Weight399.06 g/mol
Exact Mass396.91
IUPAC Name3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc(Br)cc2CBr)c1F
InChIInChI=1S/C15H10Br2FNO/c16-7-12-6-13(17)4-5-14(12)20-9-11-3-1-2-10(8-19)15(11)18/h1-6H,7,9H2
InChIKeyPDDANVJEPUYTIC-UHFFFAOYSA-N
XLogP4.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.06
LogP ≤ 54.93
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

1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3-chloro-2-fluorobenzene
CID 102856373
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339533

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile (CID 107118657) is 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile is N#Cc1cccc(COc2ccc(Br)cc2CBr)c1F.
What is the InChIKey of 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is PDDANVJEPUYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2FNO/c16-7-12-6-13(17)4-5-14(12)20-9-11-3-1-2-10(8-19)15(11)18/h1-6H,7,9H2.
What are the key properties of 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 399.06 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107118657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).