3-bromo-6-fluoro-2-methoxybenzonitrile

C8H5BrFNO — CID 71270710

IUPAC3-bromo-6-fluoro-2-methoxybenzonitrile
SMILESCOc1c(Br)ccc(F)c1C#N
InChIInChI=1S/C8H5BrFNO/c1-12-8-5(4-11)7(10)3-2-6(8)9/h2-3H,1H3
InChIKeyOZUSRRAXOTZOSM-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.47
Rot. Bonds1

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

3-bromo-6-fluoro-2-methoxybenzonitrile (PubChem CID 71270710) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 3-bromo-6-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-6-fluoro-2-methoxybenzonitrile
PubChem CID71270710
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name3-bromo-6-fluoro-2-methoxybenzonitrile
SMILESCOc1c(Br)ccc(F)c1C#N
InChIInChI=1S/C8H5BrFNO/c1-12-8-5(4-11)7(10)3-2-6(8)9/h2-3H,1H3
InChIKeyOZUSRRAXOTZOSM-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 3-bromo-6-fluoro-2-methoxybenzonitrile?
The IUPAC name of 3-bromo-6-fluoro-2-methoxybenzonitrile (CID 71270710) is 3-bromo-6-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 3-bromo-6-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 3-bromo-6-fluoro-2-methoxybenzonitrile is COc1c(Br)ccc(F)c1C#N.
What is the InChIKey of 3-bromo-6-fluoro-2-methoxybenzonitrile?
The InChIKey is OZUSRRAXOTZOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c1-12-8-5(4-11)7(10)3-2-6(8)9/h2-3H,1H3.
What are the key properties of 3-bromo-6-fluoro-2-methoxybenzonitrile?
3-bromo-6-fluoro-2-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 3-bromo-6-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 71270710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).