6-bromo-2-fluoro-3-methoxybenzonitrile

C8H5BrFNO — CID 83385262

IUPAC6-bromo-2-fluoro-3-methoxybenzonitrile
SMILESCOc1ccc(Br)c(C#N)c1F
InChIInChI=1S/C8H5BrFNO/c1-12-7-3-2-6(9)5(4-11)8(7)10/h2-3H,1H3
InChIKeyDJYOUEPZZKKFMZ-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.47
Rot. Bonds1

About 6-bromo-2-fluoro-3-methoxybenzonitrile

6-bromo-2-fluoro-3-methoxybenzonitrile (PubChem CID 83385262) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 6-bromo-2-fluoro-3-methoxybenzonitrile.

Molecular Properties

Compound Name6-bromo-2-fluoro-3-methoxybenzonitrile
PubChem CID83385262
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name6-bromo-2-fluoro-3-methoxybenzonitrile
SMILESCOc1ccc(Br)c(C#N)c1F
InChIInChI=1S/C8H5BrFNO/c1-12-7-3-2-6(9)5(4-11)8(7)10/h2-3H,1H3
InChIKeyDJYOUEPZZKKFMZ-UHFFFAOYSA-N
XLogP2.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-3-methoxybenzonitrile?
The IUPAC name of 6-bromo-2-fluoro-3-methoxybenzonitrile (CID 83385262) is 6-bromo-2-fluoro-3-methoxybenzonitrile.
What is the SMILES notation for 6-bromo-2-fluoro-3-methoxybenzonitrile?
The canonical SMILES for 6-bromo-2-fluoro-3-methoxybenzonitrile is COc1ccc(Br)c(C#N)c1F.
What is the InChIKey of 6-bromo-2-fluoro-3-methoxybenzonitrile?
The InChIKey is DJYOUEPZZKKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c1-12-7-3-2-6(9)5(4-11)8(7)10/h2-3H,1H3.
What are the key properties of 6-bromo-2-fluoro-3-methoxybenzonitrile?
6-bromo-2-fluoro-3-methoxybenzonitrile has a molecular weight of 230.04 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-3-methoxybenzonitrile is sourced from PubChem (CID 83385262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).