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

C16H11BrFNO2 — CID 107905939

IUPAC2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCc1cc(Br)cc(C=O)c1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H11BrFNO2/c1-10-4-14(17)5-12(8-20)16(10)21-9-13-6-15(18)3-2-11(13)7-19/h2-6,8H,9H2,1H3
InChIKeyKAELWIANDNGBJE-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.16
Rot. Bonds4

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

2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 107905939) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
PubChem CID107905939
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Name2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCc1cc(Br)cc(C=O)c1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H11BrFNO2/c1-10-4-14(17)5-12(8-20)16(10)21-9-13-6-15(18)3-2-11(13)7-19/h2-6,8H,9H2,1H3
InChIKeyKAELWIANDNGBJE-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

3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 115961835
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile
CID 107906212
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]-3-methylbenzaldehyde
CID 115961884
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile
CID 103760238
5-bromo-2-[(2-chlorophenyl)methoxy]-3-methylbenzaldehyde
CID 112620643
2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzaldehyde
CID 112620538
5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)benzaldehyde
CID 112620547

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile (CID 107905939) is 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile is Cc1cc(Br)cc(C=O)c1OCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is KAELWIANDNGBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c1-10-4-14(17)5-12(8-20)16(10)21-9-13-6-15(18)3-2-11(13)7-19/h2-6,8H,9H2,1H3.
What are the key properties of 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile?
2-[(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 2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107905939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).