4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile

C15H11BrFNO2 — CID 106788489

IUPAC4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2ccc(F)cc2Br)ccc1C#N
InChIInChI=1S/C15H11BrFNO2/c1-19-15-6-10(2-3-11(15)8-18)9-20-14-5-4-12(17)7-13(14)16/h2-7H,9H2,1H3
InChIKeyIKJPGMACJXVIIN-UHFFFAOYSA-N
MW336.16 g/mol
LogP4.05
Rot. Bonds4

About 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile

4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile (PubChem CID 106788489) has the molecular formula C15H11BrFNO2 and a molecular weight of 336.16 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
PubChem CID106788489
Molecular FormulaC15H11BrFNO2
Molecular Weight336.16 g/mol
Exact Mass335.00
IUPAC Name4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2ccc(F)cc2Br)ccc1C#N
InChIInChI=1S/C15H11BrFNO2/c1-19-15-6-10(2-3-11(15)8-18)9-20-14-5-4-12(17)7-13(14)16/h2-7H,9H2,1H3
InChIKeyIKJPGMACJXVIIN-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

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Related Compounds

2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
CID 106788587
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072
5-[(3-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344295

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile (CID 106788489) is 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile is COc1cc(COc2ccc(F)cc2Br)ccc1C#N.
What is the InChIKey of 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile?
The InChIKey is IKJPGMACJXVIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO2/c1-19-15-6-10(2-3-11(15)8-18)9-20-14-5-4-12(17)7-13(14)16/h2-7H,9H2,1H3.
What are the key properties of 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile?
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile 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 4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).