3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile

C15H11BrFNO2 — CID 107089456

IUPAC3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(CBr)cc2F)c1
InChIInChI=1S/C15H11BrFNO2/c1-19-12-4-11(9-18)5-13(7-12)20-15-3-2-10(8-16)6-14(15)17/h2-7H,8H2,1H3
InChIKeyAGUZPGBJKRPMMP-UHFFFAOYSA-N
MW336.16 g/mol
LogP4.39
Rot. Bonds4

About 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile

3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile (PubChem CID 107089456) has the molecular formula C15H11BrFNO2 and a molecular weight of 336.16 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile
PubChem CID107089456
Molecular FormulaC15H11BrFNO2
Molecular Weight336.16 g/mol
Exact Mass335.00
IUPAC Name3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(CBr)cc2F)c1
InChIInChI=1S/C15H11BrFNO2/c1-19-12-4-11(9-18)5-13(7-12)20-15-3-2-10(8-16)6-14(15)17/h2-7H,8H2,1H3
InChIKeyAGUZPGBJKRPMMP-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethoxybenzene
CID 107087773
3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile
CID 107089455
4-(bromomethyl)-2-fluoro-1-(4-methoxyphenoxy)benzene
CID 107087234
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethylbenzene
CID 107087006
4-(bromomethyl)-2-fluoro-1-(2-methoxyphenoxy)benzene
CID 107087181
4-(bromomethyl)-2-fluoro-1-[4-(2-methoxyethyl)phenoxy]benzene
CID 107087633
4-(bromomethyl)-1-(4-bromophenoxy)-2-fluorobenzene
CID 107086895
4-(bromomethyl)-2-fluoro-1-[(4-methoxyphenyl)methoxy]benzene
CID 107691631
4-(bromomethyl)-2-fluoro-1-(3-methylphenoxy)benzene
CID 107087025
1-bromo-4-[4-(bromomethyl)-2-fluorophenoxy]-2-methylbenzene
CID 107089080
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile (CID 107089456) is 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2ccc(CBr)cc2F)c1.
What is the InChIKey of 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile?
The InChIKey is AGUZPGBJKRPMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO2/c1-19-12-4-11(9-18)5-13(7-12)20-15-3-2-10(8-16)6-14(15)17/h2-7H,8H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile?
3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile has a molecular weight of 336.16 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 107089456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).