2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile

C15H11BrFNO2 — CID 104704645

IUPAC2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
SMILESCOc1ccc(OCc2cc(F)ccc2C#N)c(Br)c1
InChIInChI=1S/C15H11BrFNO2/c1-19-13-4-5-15(14(16)7-13)20-9-11-6-12(17)3-2-10(11)8-18/h2-7H,9H2,1H3
InChIKeyKMAQZXSGBOPOAE-UHFFFAOYSA-N
MW336.16 g/mol
LogP4.05
Rot. Bonds4

About 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile

2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 104704645) has the molecular formula C15H11BrFNO2 and a molecular weight of 336.16 g/mol. Its IUPAC name is 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
PubChem CID104704645
Molecular FormulaC15H11BrFNO2
Molecular Weight336.16 g/mol
Exact Mass335.00
IUPAC Name2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
SMILESCOc1ccc(OCc2cc(F)ccc2C#N)c(Br)c1
InChIInChI=1S/C15H11BrFNO2/c1-19-13-4-5-15(14(16)7-13)20-9-11-6-12(17)3-2-10(11)8-18/h2-7H,9H2,1H3
InChIKeyKMAQZXSGBOPOAE-UHFFFAOYSA-N
XLogP4.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-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

[2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorophenyl]methanamine
CID 104706865
2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile
CID 103760238
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
2-[(2-bromo-5-methoxyphenyl)methoxy]-5-fluoroaniline
CID 65322510
2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906244

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile (CID 104704645) is 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile is COc1ccc(OCc2cc(F)ccc2C#N)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is KMAQZXSGBOPOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO2/c1-19-13-4-5-15(14(16)7-13)20-9-11-6-12(17)3-2-10(11)8-18/h2-7H,9H2,1H3.
What are the key properties of 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile?
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 336.16 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 104704645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).