5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile

C15H10BrClFNO — CID 107882638

IUPAC5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(COc2cccc(Cl)c2CBr)ccc1F
InChIInChI=1S/C15H10BrClFNO/c16-7-12-13(17)2-1-3-15(12)20-9-10-4-5-14(18)11(6-10)8-19/h1-6H,7,9H2
InChIKeyBHSSUFZMEWUJOV-UHFFFAOYSA-N
MW354.61 g/mol
LogP4.82
Rot. Bonds4

About 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile

5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107882638) has the molecular formula C15H10BrClFNO and a molecular weight of 354.61 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107882638
Molecular FormulaC15H10BrClFNO
Molecular Weight354.61 g/mol
Exact Mass352.96
IUPAC Name5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(COc2cccc(Cl)c2CBr)ccc1F
InChIInChI=1S/C15H10BrClFNO/c16-7-12-13(17)2-1-3-15(12)20-9-10-4-5-14(18)11(6-10)8-19/h1-6H,7,9H2
InChIKeyBHSSUFZMEWUJOV-UHFFFAOYSA-N
XLogP4.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
5-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882586
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
2-fluoro-5-[(2-fluoro-3-pyridinyl)oxymethyl]benzonitrile
CID 107889224
[2-[(3-bromo-4-fluorophenyl)methoxy]-6-chlorophenyl]methanol
CID 114320554
2-[2-[(3-bromo-4-fluorophenyl)methoxy]-6-chlorophenyl]ethanamine
CID 114321473
2-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003
5-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]-2-fluorobenzonitrile
CID 107880592
5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107879775
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile (CID 107882638) is 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile is N#Cc1cc(COc2cccc(Cl)c2CBr)ccc1F.
What is the InChIKey of 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is BHSSUFZMEWUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFNO/c16-7-12-13(17)2-1-3-15(12)20-9-10-4-5-14(18)11(6-10)8-19/h1-6H,7,9H2.
What are the key properties of 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile?
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 354.61 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107882638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).