3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile

C15H11BrFNO2 — CID 103567000

IUPAC3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C15H11BrFNO2/c1-19-13-4-10(8-18)5-14(7-13)20-9-11-2-3-12(16)6-15(11)17/h2-7H,9H2,1H3
InChIKeyKERQVHPIVHKRCV-UHFFFAOYSA-N
MW336.16 g/mol
LogP4.05
Rot. Bonds4

About 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile

3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile (PubChem CID 103567000) has the molecular formula C15H11BrFNO2 and a molecular weight of 336.16 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
PubChem CID103567000
Molecular FormulaC15H11BrFNO2
Molecular Weight336.16 g/mol
Exact Mass335.00
IUPAC Name3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C15H11BrFNO2/c1-19-13-4-10(8-18)5-14(7-13)20-9-11-2-3-12(16)6-15(11)17/h2-7H,9H2,1H3
InChIKeyKERQVHPIVHKRCV-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

3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566820
3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103566498
3-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566909
4-bromo-1-[(4-ethoxyphenoxy)methyl]-2-fluorobenzene
CID 60627290
3-[(3-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103567180
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
4-bromo-2-fluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 55027056
3-[(5-bromo-2-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566817
4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene
CID 60627973
4-bromo-2-fluoro-1-[(3-fluoro-4-methylphenoxy)methyl]benzene
CID 107170184
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile (CID 103567000) is 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile?
The InChIKey is KERQVHPIVHKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO2/c1-19-13-4-10(8-18)5-14(7-13)20-9-11-2-3-12(16)6-15(11)17/h2-7H,9H2,1H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile?
3-[(4-bromo-2-fluorophenyl)methoxy]-5-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 3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103567000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).