2-bromo-4-fluoro-5-methoxybenzonitrile

C8H5BrFNO — CID 71003825

IUPAC2-bromo-4-fluoro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(Br)cc1F
InChIInChI=1S/C8H5BrFNO/c1-12-8-2-5(4-11)6(9)3-7(8)10/h2-3H,1H3
InChIKeyWENXFQWHQDBNGL-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.47
Rot. Bonds1

About 2-bromo-4-fluoro-5-methoxybenzonitrile

2-bromo-4-fluoro-5-methoxybenzonitrile (PubChem CID 71003825) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-methoxybenzonitrile
PubChem CID71003825
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name2-bromo-4-fluoro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(Br)cc1F
InChIInChI=1S/C8H5BrFNO/c1-12-8-2-5(4-11)6(9)3-7(8)10/h2-3H,1H3
InChIKeyWENXFQWHQDBNGL-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 2-bromo-4-fluoro-5-methoxybenzonitrile?
The IUPAC name of 2-bromo-4-fluoro-5-methoxybenzonitrile (CID 71003825) is 2-bromo-4-fluoro-5-methoxybenzonitrile.
What is the SMILES notation for 2-bromo-4-fluoro-5-methoxybenzonitrile?
The canonical SMILES for 2-bromo-4-fluoro-5-methoxybenzonitrile is COc1cc(C#N)c(Br)cc1F.
What is the InChIKey of 2-bromo-4-fluoro-5-methoxybenzonitrile?
The InChIKey is WENXFQWHQDBNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c1-12-8-2-5(4-11)6(9)3-7(8)10/h2-3H,1H3.
What are the key properties of 2-bromo-4-fluoro-5-methoxybenzonitrile?
2-bromo-4-fluoro-5-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 2-bromo-4-fluoro-5-methoxybenzonitrile is sourced from PubChem (CID 71003825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).