3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile

C16H11BrFNO2 — CID 115961835

IUPAC3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCc1cc(Br)cc(C=O)c1OCc1cc(C#N)ccc1F
InChIInChI=1S/C16H11BrFNO2/c1-10-4-14(17)6-12(8-20)16(10)21-9-13-5-11(7-19)2-3-15(13)18/h2-6,8H,9H2,1H3
InChIKeyGGILNXMUJTUMLG-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.16
Rot. Bonds4

About 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile

3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 115961835) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
PubChem CID115961835
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Name3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCc1cc(Br)cc(C=O)c1OCc1cc(C#N)ccc1F
InChIInChI=1S/C16H11BrFNO2/c1-10-4-14(17)6-12(8-20)16(10)21-9-13-5-11(7-19)2-3-15(13)18/h2-6,8H,9H2,1H3
InChIKeyGGILNXMUJTUMLG-UHFFFAOYSA-N
XLogP4.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.16
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-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107905939
4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
CID 28933257
5-bromo-2-[(2-chlorophenyl)methoxy]-3-methylbenzaldehyde
CID 112620643
4-[(2-bromo-6-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482392
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]-3-methylbenzaldehyde
CID 115961884
3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
CID 115955743
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
CID 63512820
3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 115956787
[4-[(5-cyano-2-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83136877
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 61392006
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)benzaldehyde
CID 112620547

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile (CID 115961835) is 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile is Cc1cc(Br)cc(C=O)c1OCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is GGILNXMUJTUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c1-10-4-14(17)6-12(8-20)16(10)21-9-13-5-11(7-19)2-3-15(13)18/h2-6,8H,9H2,1H3.
What are the key properties of 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile?
3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 348.17 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 115961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).