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

C15H9BrFNO2 — CID 103760238

IUPAC2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc(C=O)cc1Br
InChIInChI=1S/C15H9BrFNO2/c16-14-5-10(8-19)1-4-15(14)20-9-12-6-13(17)3-2-11(12)7-18/h1-6,8H,9H2
InChIKeyIWPYLIHCQCMURN-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.85
Rot. Bonds4

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

2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 103760238) has the molecular formula C15H9BrFNO2 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile
PubChem CID103760238
Molecular FormulaC15H9BrFNO2
Molecular Weight334.14 g/mol
Exact Mass332.98
IUPAC Name2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc(C=O)cc1Br
InChIInChI=1S/C15H9BrFNO2/c16-14-5-10(8-19)1-4-15(14)20-9-12-6-13(17)3-2-11(12)7-18/h1-6,8H,9H2
InChIKeyIWPYLIHCQCMURN-UHFFFAOYSA-N
XLogP3.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906244
2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107905939
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
CID 107903539
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902675

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile (CID 103760238) is 2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COc1ccc(C=O)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is IWPYLIHCQCMURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO2/c16-14-5-10(8-19)1-4-15(14)20-9-12-6-13(17)3-2-11(12)7-18/h1-6,8H,9H2.
What are the key properties of 2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile?
2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 334.14 g/mol, XLogP of 3.85, 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-formylphenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).