2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile

C15H9BrFNO2 — CID 58020045

IUPAC2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile
SMILESCOc1ccc(C(=O)c2ccc(F)cc2)c(C#N)c1Br
InChIInChI=1S/C15H9BrFNO2/c1-20-13-7-6-11(12(8-18)14(13)16)15(19)9-2-4-10(17)5-3-9/h2-7H,1H3
InChIKeyZGVWBIZTVOTBHJ-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.70
Rot. Bonds3

About 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile

2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile (PubChem CID 58020045) has the molecular formula C15H9BrFNO2 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile
PubChem CID58020045
Molecular FormulaC15H9BrFNO2
Molecular Weight334.14 g/mol
Exact Mass332.98
IUPAC Name2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile
SMILESCOc1ccc(C(=O)c2ccc(F)cc2)c(C#N)c1Br
InChIInChI=1S/C15H9BrFNO2/c1-20-13-7-6-11(12(8-18)14(13)16)15(19)9-2-4-10(17)5-3-9/h2-7H,1H3
InChIKeyZGVWBIZTVOTBHJ-UHFFFAOYSA-N
XLogP3.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile?
The IUPAC name of 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile (CID 58020045) is 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile.
What is the SMILES notation for 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile?
The canonical SMILES for 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile is COc1ccc(C(=O)c2ccc(F)cc2)c(C#N)c1Br.
What is the InChIKey of 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile?
The InChIKey is ZGVWBIZTVOTBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO2/c1-20-13-7-6-11(12(8-18)14(13)16)15(19)9-2-4-10(17)5-3-9/h2-7H,1H3.
What are the key properties of 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile?
2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile has a molecular weight of 334.14 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-fluorobenzoyl)-3-methoxybenzonitrile is sourced from PubChem (CID 58020045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).